MnAuO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-997163 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

MnAuO2

MP-ID

mp-997163

Elements

Sites

Density

8.8463

g/cm³

Volume

53.29

Å³

Cell a

6.4194

Cell b

6.4194

Cell c

6.4194

α Angle

28.52

β Angle

28.52

γ Angle

28.52

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
14.39	6.1544	52.4	(1,1,1)
29.02	3.0772	42.6	(2,2,2)
33.07	2.7088	45.2	(1,0,0)
34.15	2.6254	100.0	(1,1,0)
38.21	2.3552	36.4	(2,1,1)
38.21	2.3552	18.2	(1,1,2)
41.03	2.1996	11.7	(2,2,1)
44.15	2.0515	7.4	(3,3,3)
47.88	1.8997	13.1	(3,2,2)
51.81	1.7647	34.6	(3,3,2)
58.37	1.5810	24.8	(1,0,-1)
60.14	1.5386	5.5	(4,4,4)
60.46	1.5313	10.3	(2,1,0)
60.48	1.5309	14.1	(4,3,3)
60.48	1.5309	7.0	(3,3,4)
65.19	1.4310	1.8	(4,4,3)
65.19	1.4310	3.5	(4,3,4)
66.49	1.4063	8.3	(3,2,1)
66.49	1.4063	16.6	(3,1,2)
68.75	1.3655	5.5	(1,1,-1)
69.39	1.3544	12.5	(2,0,0)
71.93	1.3127	9.0	(2,2,0)
73.81	1.2838	2.7	(3,1,1)
75.39	1.2608	1.7	(5,4,4)

Get direct link

Energy Properties

Formation Energy/atom

-1.35395

eV/atom

Energy/atom

-6.93690

eV/atom

Energy above Hull

0.0212

eV/atom

Uncorrected Energy

-6.1764

eV/atom

Volume/atom

13.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.075060

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

1.2307

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.105%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7804

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.207

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.495

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (5)

aaadnwkd aaadwott aaaeftqh aaaesduk aaafcwpu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-997163

Reference Citation

The crystal structure and related material properties of MnAuO2 were obtained from the Materials Project database (MP-ID: mp-997163, 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_MnAuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41941943
_cell_length_b   6.41941943
_cell_length_c   6.41941913
_cell_angle_alpha   28.51614906
_cell_angle_beta   28.51614906
_cell_angle_gamma   28.51614811
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAuO2
_chemical_formula_sum   'Mn1 Au1 O2'
_cell_volume   53.29144633
_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
  Mn  Mn0  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.11186400  0.11186400  0.11186400  1.0
  O  O3  1  0.88813600  0.88813600  0.88813600  1.0

Get direct link