MgAuO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-997032 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

MgAuO2

MP-ID

mp-997032

Elements

Sites

Density

8.3833

g/cm³

Volume

100.33

Å³

Cell a

6.3501

Cell b

6.3501

Cell c

3.0824

α Angle

90.00

β Angle

90.00

γ Angle

126.17

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
15.65	5.6624	100.0	(1,-1,0)
28.97	3.0824	28.3	(0,0,1)
31.12	2.8743	34.1	(1,1,0)
31.60	2.8312	33.0	(2,-2,0)
33.09	2.7073	60.5	(1,-1,1)
35.01	2.5630	53.6	(2,0,0)
43.03	2.1022	33.5	(1,1,1)
43.40	2.0851	23.1	(2,-2,1)
44.94	2.0170	14.8	(3,-1,0)
46.06	1.9707	28.7	(2,0,1)
48.21	1.8875	7.8	(3,-3,0)
54.36	1.6878	38.1	(3,-1,1)
57.23	1.6097	16.2	(3,-3,1)
58.50	1.5777	14.3	(4,-2,0)
60.03	1.5412	7.8	(0,0,2)
62.45	1.4871	6.2	(1,-1,2)
64.88	1.4372	6.2	(2,2,0)
65.99	1.4156	4.7	(4,-4,0)
66.59	1.4044	12.8	(4,-2,1)
67.21	1.3930	5.0	(3,1,0)
69.16	1.3583	6.6	(1,1,2)
69.43	1.3536	7.3	(2,-2,2)
71.42	1.3208	14.1	(2,0,2)
72.58	1.3025	4.5	(2,2,1)

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Energy Properties

Formation Energy/atom

-1.67321

eV/atom

Energy/atom

-5.37328

eV/atom

Energy above Hull

0.0367

eV/atom

Uncorrected Energy

-5.0298

eV/atom

Volume/atom

12.54

Å³

c/a Ratio

0.4854

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.3948

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.723%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8735

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.972

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.484

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaacetlk aaadyezk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-997032

Reference Citation

The crystal structure and related material properties of MgAuO2 were obtained from the Materials Project database (MP-ID: mp-997032, 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_MgAuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35011110
_cell_length_b   6.35011110
_cell_length_c   3.08238900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   126.17366592
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAuO2
_chemical_formula_sum   'Mg2 Au2 O4'
_cell_volume   100.33403784
_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
  Mg  Mg0  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  0.50000000  1.0
  Au  Au2  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au3  1  0.50000000  0.50000000  0.00000000  1.0
  O  O4  1  0.11861100  0.88138900  0.50000000  1.0
  O  O5  1  0.31241900  0.68758100  0.00000000  1.0
  O  O6  1  0.88138900  0.11861100  0.50000000  1.0
  O  O7  1  0.68758100  0.31241900  0.00000000  1.0

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