NiAuO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-997095 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NiAuO2

MP-ID

mp-997095

Elements

Sites

Density

10.4730

g/cm³

Volume

91.22

Å³

Cell a

2.9543

Cell b

2.9543

Cell c

12.0681

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
14.68	6.0340	48.3	(0,0,0,2)
29.61	3.0170	48.9	(0,0,0,4)
35.07	2.5585	3.9	(1,0,-1,0)
35.88	2.5029	100.0	(1,0,-1,1)
38.21	2.3555	59.3	(1,0,-1,2)
41.84	2.1589	26.6	(1,0,-1,3)
41.84	2.1589	13.3	(1,-1,0,3)
45.07	2.0113	7.0	(0,0,0,6)
46.54	1.9513	1.2	(1,0,-1,4)
52.09	1.7557	34.7	(1,0,-1,5)
58.36	1.5812	21.9	(1,0,-1,6)
61.47	1.5085	6.2	(0,0,0,8)
62.92	1.4772	23.5	(2,-1,-1,0)
65.00	1.4348	2.7	(1,1,-2,2)
65.00	1.4348	5.4	(2,-1,-1,2)
65.26	1.4297	17.0	(1,0,-1,7)
71.05	1.3267	8.3	(1,1,-2,4)
71.05	1.3267	16.6	(2,-1,-1,4)
74.60	1.2721	11.8	(2,0,-2,1)
76.05	1.2515	7.9	(2,0,-2,2)
78.45	1.2191	4.9	(2,0,-2,3)
78.45	1.2191	2.4	(2,-2,0,3)
80.71	1.1906	2.6	(1,1,-2,6)
80.71	1.1906	5.2	(2,-1,-1,6)

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Energy Properties

Formation Energy/atom

-0.82776

eV/atom

Energy/atom

-5.56524

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.4273

eV/atom

Volume/atom

11.40

Å³

c/a Ratio

4.0849

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9830

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.021740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

3.4303

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.835%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6470

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (5)

aaadonei aaadusqu aaaemtbs aaaepqzs aaafbemm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-997095

Reference Citation

The crystal structure and related material properties of NiAuO2 were obtained from the Materials Project database (MP-ID: mp-997095, 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…

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Raw CIF Data

# generated using pymatgen
data_NiAuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95432880
_cell_length_b   2.95432880
_cell_length_c   12.06804777
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999650
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAuO2
_chemical_formula_sum   'Ni2 Au2 O4'
_cell_volume   91.21900381
_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
  Ni  Ni0  1  -0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  -0.00000000  0.00000000  0.50000000  1.0
  Au  Au2  1  0.33333300  0.66666700  0.24998166  1.0
  Au  Au3  1  0.66666700  0.33333300  0.75001834  1.0
  O  O4  1  0.66666700  0.33333300  0.58152515  1.0
  O  O5  1  0.33333300  0.66666700  0.41847385  1.0
  O  O6  1  0.66666700  0.33333300  0.91856232  1.0
  O  O7  1  0.33333300  0.66666700  0.08143868  1.0

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