CeNiAsO

High-Entropy Materials HEA

MP-ID: mp-1079455 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

CeNiAsO

MP-ID

mp-1079455

Elements

Sites

Density

7.5505

g/cm³

Volume

127.44

Å³

Cell a

4.0145

Cell b

4.0145

Cell c

7.9072

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
11.19	7.9072	1.8	(0,0,1)
24.87	3.5796	12.4	(1,0,1)
31.52	2.8387	22.0	(1,1,0)
31.77	2.8169	100.0	(1,0,2)
33.54	2.6718	13.6	(1,1,1)
34.01	2.6357	6.2	(0,0,3)
39.06	2.3059	32.8	(1,1,2)
45.17	2.0073	39.7	(2,0,0)
45.91	1.9768	1.6	(0,0,4)
51.53	1.7735	11.7	(1,0,4)
52.25	1.7508	3.3	(2,1,1)
56.28	1.6347	38.9	(2,1,2)
56.75	1.6222	27.0	(1,1,4)
57.73	1.5969	5.5	(2,0,3)
63.19	1.4714	1.2	(1,0,5)
65.80	1.4194	12.4	(2,2,0)
66.37	1.4085	2.4	(2,0,4)
67.84	1.3815	1.4	(1,1,5)
70.91	1.3290	8.9	(2,1,4)
71.60	1.3179	3.8	(0,0,6)
74.78	1.2695	4.2	(3,1,0)
74.92	1.2675	8.3	(3,0,2)
75.91	1.2535	2.6	(3,1,1)
76.00	1.2521	2.3	(1,0,6)

Get direct link

Energy Properties

Formation Energy/atom

-1.55996

eV/atom

Energy/atom

-6.89375

eV/atom

Energy above Hull

0.4415

eV/atom

Uncorrected Energy

-6.0868

eV/atom

Volume/atom

15.93

Å³

c/a Ratio

1.9697

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4711

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003700

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.250

Element Family

Lanthanide

Solute Fraction

0.750

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

1.5140

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.640%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8341

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.500

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmkay aaadsrdj aaadxqds aaaeulpp aaafwwxp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079455

Reference Citation

The crystal structure and related material properties of CeNiAsO were obtained from the Materials Project database (MP-ID: mp-1079455, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CeNiAsO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01453700
_cell_length_b   4.01453700
_cell_length_c   7.90723000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeNiAsO
_chemical_formula_sum   'Ce2 Ni2 As2 O2'
_cell_volume   127.43693021
_cell_formula_units_Z   2
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  0.50000000  0.84526100  1.0
  Ce  Ce1  1  0.50000000  0.00000000  0.15473900  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni3  1  0.50000000  0.50000000  0.50000000  1.0
  As  As4  1  0.00000000  0.50000000  0.35136800  1.0
  As  As5  1  0.50000000  0.00000000  0.64863200  1.0
  O  O6  1  0.00000000  0.00000000  0.00000000  1.0
  O  O7  1  0.50000000  0.50000000  0.00000000  1.0

Get direct link