CeNiP

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103629 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CeNiP

MP-ID

mp-1103629

Elements

Sites

Density

7.0750

g/cm³

Volume

215.73

Å³

Cell a

3.9493

Cell b

3.9493

Cell c

15.9711

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
22.27	3.9928	3.6	(0,0,0,4)
26.05	3.4202	36.3	(1,0,-1,0)
26.65	3.3444	3.7	(1,0,-1,1)
31.08	2.8775	2.4	(1,0,-1,3)
34.53	2.5975	50.0	(1,-1,0,4)
34.53	2.5975	100.0	(1,0,-1,4)
38.57	2.3345	1.0	(1,0,-1,5)
45.43	1.9964	17.9	(0,0,0,8)
45.96	1.9747	34.7	(2,-1,-1,0)
45.96	1.9747	17.3	(1,1,-2,0)
51.64	1.7700	2.0	(2,-1,-1,4)
53.12	1.7242	10.8	(1,0,-1,8)
53.59	1.7101	1.8	(2,-2,0,0)
53.59	1.7101	3.5	(2,0,-2,0)
58.74	1.5720	10.5	(2,-2,0,4)
58.74	1.5720	21.0	(2,0,-2,4)
66.61	1.4039	33.2	(2,-1,-1,8)
72.82	1.2988	1.4	(2,-2,0,8)
72.82	1.2988	2.9	(2,0,-2,8)
73.22	1.2927	1.4	(3,-2,-1,0)
73.22	1.2927	1.4	(3,-1,-2,0)
73.22	1.2927	1.4	(2,1,-3,0)
76.86	1.2403	14.1	(1,0,-1,12)
77.63	1.2299	9.2	(3,-2,-1,4)

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Energy Properties

Formation Energy/atom

-1.16839

eV/atom

Energy/atom

-6.87924

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.5377

eV/atom

Volume/atom

17.98

Å³

c/a Ratio

4.0440

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0562

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.018800

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.1487

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.313%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4531

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-63.743

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnnce aaadsmes aaaellln aaaetolj aaafieos

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103629

Reference Citation

The crystal structure and related material properties of CeNiP were obtained from the Materials Project database (MP-ID: mp-1103629, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_CeNiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94929185
_cell_length_b   3.94929185
_cell_length_c   15.97105821
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001353
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeNiP
_chemical_formula_sum   'Ce4 Ni4 P4'
_cell_volume   215.72611507
_cell_formula_units_Z   4
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  0.00000000  -0.00000000  0.50000000  1.0
  Ce  Ce1  1  0.00000000  -0.00000000  -0.00000000  1.0
  Ce  Ce2  1  0.00000000  -0.00000000  0.25000000  1.0
  Ce  Ce3  1  0.00000000  -0.00000000  0.75000000  1.0
  Ni  Ni4  1  0.33333300  0.66666700  0.37391970  1.0
  Ni  Ni5  1  0.66666700  0.33333300  0.62608030  1.0
  Ni  Ni6  1  0.66666700  0.33333300  0.87391970  1.0
  Ni  Ni7  1  0.33333300  0.66666700  0.12608030  1.0
  P  P8  1  0.33333300  0.66666700  0.87419872  1.0
  P  P9  1  0.66666700  0.33333300  0.12580128  1.0
  P  P10  1  0.66666700  0.33333300  0.37419872  1.0
  P  P11  1  0.33333300  0.66666700  0.62580128  1.0

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