CePa(Si2Ni)2

High-Entropy Materials HEA

MP-ID: mp-3252096 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CePa(Si2Ni)2

MP-ID

mp-3252096

Elements

Sites

Density

7.5715

g/cm³

Volume

131.78

Å³

Cell a

8.3104

Cell b

8.3104

Cell c

4.0248

α Angle

90.00

β Angle

90.00

γ Angle

151.70

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
10.98	8.0583	21.3	(1,-1,0)
22.06	4.0291	42.0	(2,-2,0)
22.09	4.0248	4.6	(0,0,1)
22.57	3.9400	20.1	(0,1,0)
22.57	3.9400	20.1	(1,0,0)
24.73	3.6006	49.8	(1,-1,1)
27.52	3.2407	3.6	(1,-2,0)
27.52	3.2407	3.6	(2,-1,0)
31.42	2.8475	37.9	(2,-2,1)
31.78	2.8155	100.0	(1,0,1)
33.36	2.6861	8.9	(3,-3,0)
35.55	2.5252	46.1	(2,-3,0)
35.55	2.5252	46.1	(3,-2,0)
35.57	2.5242	62.1	(1,-2,1)
35.57	2.5242	62.1	(2,-1,1)
40.37	2.2342	43.8	(3,-3,1)
42.25	2.1391	7.0	(2,-3,1)
42.25	2.1391	7.0	(3,-2,1)
44.60	2.0316	38.5	(1,1,0)
45.00	2.0146	1.9	(4,-4,0)
45.05	2.0124	37.4	(0,0,2)
46.51	1.9524	1.5	(1,-1,2)
50.30	1.8141	5.1	(1,-3,0)
50.30	1.8141	5.1	(3,-1,0)

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Energy Properties

Formation Energy/atom

-0.78442

eV/atom

Energy/atom

-21.62881

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6288

eV/atom

Volume/atom

16.47

Å³

c/a Ratio

0.4843

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3381

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.5042

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.373%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2740

smaller = more stable mixing

VEC

5.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.788

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdauq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252096

Reference Citation

The crystal structure and related material properties of CePa(Si2Ni)2 were obtained from the Materials Project database (MP-ID: mp-3252096, 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_CePa(Si2Ni)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.31043258
_cell_length_b   8.31043361
_cell_length_c   4.02475418
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   151.69921179
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CePa(Si2Ni)2
_chemical_formula_sum   'Ce1 Pa1 Si4 Ni2'
_cell_volume   131.78225204
_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  0.89531967  0.10468033  0.75000000  1.0
  Pa  Pa1  1  0.10619681  0.89380319  0.25000000  1.0
  Si  Si2  1  0.75024024  0.24975976  0.25000000  1.0
  Si  Si3  1  0.24860450  0.75139550  0.75000000  1.0
  Si  Si4  1  0.54001179  0.45998821  0.75000000  1.0
  Si  Si5  1  0.46203065  0.53796935  0.25000000  1.0
  Ni  Ni6  1  0.67915021  0.32084979  0.75000000  1.0
  Ni  Ni7  1  0.31844714  0.68155286  0.25000000  1.0

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