CeNiAs

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1061766 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CeNiAs

MP-ID

mp-1061766

Elements

Sites

Density

7.7946

g/cm³

Volume

58.31

Å³

Cell a

4.0952

Cell b

4.0952

Cell c

4.0151

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

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 21)

2θ	d (Å)	I	hkl
25.11	3.5466	5.6	(1,-1,0,0)
25.11	3.5466	11.2	(1,0,-1,0)
33.72	2.6581	50.0	(1,-1,0,1)
33.72	2.6581	100.0	(1,0,-1,1)
44.23	2.0476	41.6	(2,-1,-1,0)
44.23	2.0476	20.8	(1,1,-2,0)
45.16	2.0076	19.6	(0,0,0,2)
51.54	1.7733	1.6	(2,0,-2,0)
52.37	1.7471	4.7	(1,0,-1,2)
56.75	1.6221	11.0	(2,-2,0,1)
56.75	1.6221	22.1	(2,0,-2,1)
65.07	1.4335	25.6	(2,-1,-1,2)
65.07	1.4335	12.8	(1,1,-2,2)
70.91	1.3290	1.3	(2,0,-2,2)
74.65	1.2715	9.7	(3,-2,-1,1)
74.65	1.2715	9.7	(3,-1,-2,1)
74.65	1.2715	9.7	(2,1,-3,1)
76.00	1.2522	4.6	(1,-1,0,3)
76.00	1.2522	9.2	(1,0,-1,3)
81.40	1.1822	3.4	(3,-3,0,0)
81.40	1.1822	6.8	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-1.01625

eV/atom

Energy/atom

-6.47865

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.3075

eV/atom

Volume/atom

19.44

Å³

c/a Ratio

0.9804

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0177

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.017450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

0.8874

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.001%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4498

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.333

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.333

Related Tasks

Related computation task IDs (5)

aaacikvq aaadrgzg aaaegynq aaaeuket aaafyhii

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1061766

Reference Citation

The crystal structure and related material properties of CeNiAs were obtained from the Materials Project database (MP-ID: mp-1061766, 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_CeNiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09521860
_cell_length_b   4.09521860
_cell_length_c   4.01509154
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002191
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeNiAs
_chemical_formula_sum   'Ce1 Ni1 As1'
_cell_volume   58.31498448
_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  0.66666700  0.33333300  -0.00000000  1.0
  Ni  Ni1  1  0.33333300  0.66666700  0.50000000  1.0
  As  As2  1  -0.00000000  0.00000000  0.50000000  1.0

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