Ce25Ni49P33

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-680512 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Ce25Ni49P33

MP-ID

mp-680512

Elements

Sites

107

Density

7.3598

g/cm³

Volume

1,669.83

Å³

Cell a

22.2096

Cell b

22.2096

Cell c

3.9089

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Hexagonal P

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
4.59	19.2341	9.9	(1,0,-1,0)
9.20	9.6171	1.7	(2,0,-2,0)
23.12	3.8468	14.3	(5,0,-5,0)
23.22	3.8306	1.3	(1,0,-1,1)
24.58	3.6212	5.4	(2,0,-2,1)
25.79	3.4546	1.1	(6,-1,-5,0)
25.88	3.4428	2.7	(3,-1,-2,1)
26.71	3.3375	4.6	(3,0,-3,1)
27.83	3.2057	13.7	(6,0,-6,0)
28.30	3.1531	2.5	(4,-1,-3,1)
29.45	3.0332	1.6	(4,0,-4,1)
30.48	2.9332	2.3	(7,-1,-6,0)
30.48	2.9332	1.1	(1,6,-7,0)
30.55	2.9260	6.0	(5,-2,-3,1)
31.27	2.8605	1.6	(5,-1,-4,1)
32.59	2.7477	3.8	(8,-3,-5,0)
32.66	2.7418	6.5	(5,0,-5,1)
33.34	2.6877	3.3	(6,-3,-3,1)
33.60	2.6673	2.5	(8,-2,-6,0)
33.67	2.6619	3.5	(6,-2,-4,1)
34.65	2.5886	22.9	(6,-1,-5,1)
36.24	2.4787	100.0	(6,0,-6,1)
36.49	2.4627	2.8	(9,-4,-5,0)
37.10	2.4233	2.8	(9,-3,-6,0)

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Energy Properties

Formation Energy/atom

-0.96284

eV/atom

Energy/atom

-6.66715

eV/atom

Energy above Hull

0.0339

eV/atom

Uncorrected Energy

-6.6672

eV/atom

Volume/atom

15.61

Å³

c/a Ratio

0.1760

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8535

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.458

Element Family

3d-TM

Solute Fraction

0.542

Interstitial Fraction

0.308

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0602

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8141

J/mol·K

Ω Parameter

0.1864

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.525%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4004

smaller = more stable mixing

VEC

6.822

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.833

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.629

Family

Ni-based Alloy

Matrix Element

Ni · 0.458

Related Tasks

Related computation task IDs (1)

aaabmsro

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-680512

Reference Citation

The crystal structure and related material properties of Ce25Ni49P33 were obtained from the Materials Project database (MP-ID: mp-680512, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ce25Ni49P33
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   22.20964141
_cell_length_b   22.20964131
_cell_length_c   3.90894202
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000017
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce25Ni49P33
_chemical_formula_sum   'Ce25 Ni49 P33'
_cell_volume   1669.83265949
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ce  Ce0  1  0.45441281  0.72720641  0.50000000  1.0
  Ce  Ce1  1  0.09341422  0.36723303  0.50000000  1.0
  Ce  Ce2  1  0.66402429  0.51397485  0.00000000  1.0
  Ce  Ce3  1  0.63276697  0.90658578  0.50000000  1.0
  Ce  Ce4  1  0.27279359  0.72720641  0.50000000  1.0
  Ce  Ce5  1  0.48602515  0.15004945  0.00000000  1.0
  Ce  Ce6  1  0.27279359  0.54558719  0.50000000  1.0
  Ce  Ce7  1  0.84995055  0.51397485  0.00000000  1.0
  Ce  Ce8  1  0.27381880  0.90658578  0.50000000  1.0
  Ce  Ce9  1  0.45313624  0.54686376  0.50000000  1.0
  Ce  Ce10  1  0.84995055  0.33597571  0.00000000  1.0
  Ce  Ce11  1  0.48602515  0.33597571  0.00000000  1.0
  Ce  Ce12  1  0.27381880  0.36723303  0.50000000  1.0
  Ce  Ce13  1  0.81763090  0.90881545  0.50000000  1.0
  Ce  Ce14  1  0.84595692  0.15404308  0.00000000  1.0
  Ce  Ce15  1  0.66402429  0.15004945  0.00000000  1.0
  Ce  Ce16  1  0.09118455  0.18236910  0.50000000  1.0
  Ce  Ce17  1  0.45313624  0.90627248  0.50000000  1.0
  Ce  Ce18  1  0.66666700  0.33333300  0.50000000  1.0
  Ce  Ce19  1  0.09341422  0.72618120  0.50000000  1.0
  Ce  Ce20  1  0.09372752  0.54686376  0.50000000  1.0
  Ce  Ce21  1  0.84595692  0.69191383  0.00000000  1.0
  Ce  Ce22  1  0.09118455  0.90881545  0.50000000  1.0
  Ce  Ce23  1  0.30808617  0.15404308  0.00000000  1.0
  Ce  Ce24  1  0.63276697  0.72618120  0.50000000  1.0
  Ni  Ni25  1  0.15342777  0.84657223  0.00000000  1.0
  Ni  Ni26  1  0.97127353  0.57644167  0.50000000  1.0
  Ni  Ni27  1  0.60516814  0.57644167  0.50000000  1.0
  Ni  Ni28  1  0.51342997  0.48657003  0.00000000  1.0
  Ni  Ni29  1  0.97037164  0.66408117  0.00000000  1.0
  Ni  Ni30  1  0.97127353  0.39483186  0.50000000  1.0
  Ni  Ni31  1  0.33591883  0.02962836  0.00000000  1.0
  Ni  Ni32  1  0.97045117  0.21628886  0.50000000  1.0
  Ni  Ni33  1  0.60516814  0.02872647  0.50000000  1.0
  Ni  Ni34  1  0.15399387  0.66726574  0.00000000  1.0
  Ni  Ni35  1  0.03602804  0.96397196  0.00000000  1.0
  Ni  Ni36  1  0.97037164  0.30629048  0.00000000  1.0
  Ni  Ni37  1  0.24583769  0.02954883  0.50000000  1.0
  Ni  Ni38  1  0.03602804  0.07205608  0.00000000  1.0
  Ni  Ni39  1  0.69370952  0.66408117  0.00000000  1.0
  Ni  Ni40  1  0.97179508  0.13586981  0.00000000  1.0
  Ni  Ni41  1  0.16407473  0.13586981  0.00000000  1.0
  Ni  Ni42  1  0.16407473  0.02820492  0.00000000  1.0
  Ni  Ni43  1  0.33333300  0.66666700  0.00000000  1.0
  Ni  Ni44  1  0.33273426  0.84600613  0.00000000  1.0
  Ni  Ni45  1  0.69370952  0.02962836  0.00000000  1.0
  Ni  Ni46  1  0.86413019  0.83592527  0.00000000  1.0
  Ni  Ni47  1  0.51327187  0.84600613  0.00000000  1.0
  Ni  Ni48  1  0.79111531  0.58223062  0.50000000  1.0
  Ni  Ni49  1  0.42355833  0.02872647  0.50000000  1.0
  Ni  Ni50  1  0.33591883  0.30629048  0.00000000  1.0
  Ni  Ni51  1  0.41776938  0.20888469  0.50000000  1.0
  Ni  Ni52  1  0.97179508  0.83592527  0.00000000  1.0
  Ni  Ni53  1  0.51327187  0.66726574  0.00000000  1.0
  Ni  Ni54  1  0.79111531  0.20888469  0.50000000  1.0
  Ni  Ni55  1  0.95955771  0.91911541  0.50000000  1.0
  Ni  Ni56  1  0.92794392  0.96397196  0.00000000  1.0
  Ni  Ni57  1  0.95955771  0.04044229  0.50000000  1.0
  Ni  Ni58  1  0.51342997  0.02685994  0.00000000  1.0
  Ni  Ni59  1  0.78371114  0.75416231  0.50000000  1.0
  Ni  Ni60  1  0.78371114  0.02954883  0.50000000  1.0
  Ni  Ni61  1  0.60264649  0.39735351  0.50000000  1.0
  Ni  Ni62  1  0.97314006  0.48657003  0.00000000  1.0
  Ni  Ni63  1  0.60264649  0.20529297  0.50000000  1.0
  Ni  Ni64  1  0.15399387  0.48672813  0.00000000  1.0
  Ni  Ni65  1  0.42355833  0.39483186  0.50000000  1.0
  Ni  Ni66  1  0.79470703  0.39735351  0.50000000  1.0
  Ni  Ni67  1  0.33273426  0.48672813  0.00000000  1.0
  Ni  Ni68  1  0.97045117  0.75416231  0.50000000  1.0
  Ni  Ni69  1  0.69314447  0.84657223  0.00000000  1.0
  Ni  Ni70  1  0.15342777  0.30685553  0.00000000  1.0
  Ni  Ni71  1  0.08088459  0.04044229  0.50000000  1.0
  Ni  Ni72  1  0.24583769  0.21628886  0.50000000  1.0
  Ni  Ni73  1  0.86413019  0.02820492  0.00000000  1.0
  P  P74  1  0.72588541  0.63337240  0.50000000  1.0
  P  P75  1  0.54439385  0.45560615  0.50000000  1.0
  P  P76  1  0.21449950  0.25124295  0.00000000  1.0
  P  P77  1  0.03597734  0.60820783  0.00000000  1.0
  P  P78  1  0.39179217  0.42776952  0.00000000  1.0
  P  P79  1  0.36662760  0.27411459  0.50000000  1.0
  P  P80  1  0.39273657  0.60726343  0.00000000  1.0
  P  P81  1  0.52926753  0.26463376  0.50000000  1.0
  P  P82  1  0.39179217  0.96402266  0.00000000  1.0
  P  P83  1  0.03674345  0.25124295  0.00000000  1.0
  P  P84  1  0.21318227  0.78681773  0.00000000  1.0
  P  P85  1  0.90296397  0.09703603  0.50000000  1.0
  P  P86  1  0.91121229  0.45560615  0.50000000  1.0
  P  P87  1  0.21452686  0.60726343  0.00000000  1.0
  P  P88  1  0.73536624  0.47073247  0.50000000  1.0
  P  P89  1  0.19407207  0.09703603  0.50000000  1.0
  P  P90  1  0.73536624  0.26463376  0.50000000  1.0
  P  P91  1  0.36662760  0.09251301  0.50000000  1.0
  P  P92  1  0.72588541  0.09251301  0.50000000  1.0
  P  P93  1  0.21318227  0.42636454  0.00000000  1.0
  P  P94  1  0.90748699  0.63337240  0.50000000  1.0
  P  P95  1  0.03597734  0.42776952  0.00000000  1.0
  P  P96  1  0.57223048  0.60820783  0.00000000  1.0
  P  P97  1  0.90296397  0.80592793  0.50000000  1.0
  P  P98  1  0.57223048  0.96402266  0.00000000  1.0
  P  P99  1  0.90748699  0.27411459  0.50000000  1.0
  P  P100  1  0.54439385  0.08878771  0.50000000  1.0
  P  P101  1  0.39273657  0.78547314  0.00000000  1.0
  P  P102  1  0.74875705  0.78550050  0.00000000  1.0
  P  P103  1  0.74875705  0.96325655  0.00000000  1.0
  P  P104  1  0.21449950  0.96325655  0.00000000  1.0
  P  P105  1  0.03674345  0.78550050  0.00000000  1.0
  P  P106  1  0.57363546  0.78681773  0.00000000  1.0

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