GaAuO2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-11021 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

GaAuO2

MP-ID

mp-11021

Elements

Sites

Density

10.2738

g/cm³

Volume

96.55

Å³

Cell a

3.0064

Cell b

3.0064

Cell c

12.3348

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

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
14.36	6.1674	62.2	(0,0,0,2)
28.95	3.0837	79.3	(0,0,0,4)
34.45	2.6037	1.4	(1,0,-1,0)
34.45	2.6037	2.8	(1,-1,0,0)
35.23	2.5475	50.0	(1,0,-1,1)
35.23	2.5475	100.0	(1,-1,0,1)
37.49	2.3987	98.8	(1,0,-1,2)
41.03	2.1997	20.0	(1,0,-1,3)
41.03	2.1997	40.0	(1,-1,0,3)
44.05	2.0558	9.6	(0,0,0,6)
51.00	1.7908	35.6	(1,0,-1,5)
51.00	1.7908	17.8	(1,-1,0,5)
57.08	1.6135	37.4	(1,0,-1,6)
60.00	1.5419	10.2	(0,0,0,8)
61.71	1.5032	12.7	(1,1,-2,0)
61.71	1.5032	25.4	(2,-1,-1,0)
63.72	1.4605	6.9	(2,-1,-1,2)
63.72	1.4605	3.5	(1,-2,1,2)
63.78	1.4593	8.6	(1,0,-1,7)
63.78	1.4593	17.2	(1,-1,0,7)
69.58	1.3512	13.7	(1,1,-2,4)
69.58	1.3512	27.5	(2,-1,-1,4)
73.09	1.2946	5.9	(2,0,-2,1)
73.09	1.2946	5.9	(0,2,-2,1)

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Energy Properties

Formation Energy/atom

-1.50636

eV/atom

Energy/atom

-5.55584

eV/atom

Energy above Hull

0.0072

eV/atom

Uncorrected Energy

-19.8378

eV/atom

Volume/atom

12.07

Å³

c/a Ratio

4.1028

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

151.971

GPa

G_VRH

54.287

GPa

Young's Modulus E

145.532

GPa

Poisson Ratio ν

0.340

Pugh Ratio K/G

2.799

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

1.997

Lame λ

115.780

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

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

0.6965

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.977%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6831

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.428

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadoprm aaaduptc aaaeksvf aaaeptrr aaafbltu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11021

Reference Citation

The crystal structure and related material properties of GaAuO2 were obtained from the Materials Project database (MP-ID: mp-11021, 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_GaAuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.00643404
_cell_length_b   3.00643380
_cell_length_c   12.33482165
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999169
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaAuO2
_chemical_formula_sum   'Ga2 Au2 O4'
_cell_volume   96.55324343
_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
  Ga  Ga0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Ga  Ga1  1  0.00000000  -0.00000000  0.50000000  1.0
  Au  Au2  1  0.66666700  0.33333300  0.75000000  1.0
  Au  Au3  1  0.33333300  0.66666700  0.25000000  1.0
  O  O4  1  0.33333300  0.66666700  0.41958220  1.0
  O  O5  1  0.66666700  0.33333300  0.91958220  1.0
  O  O6  1  0.33333300  0.66666700  0.08041780  1.0
  O  O7  1  0.66666700  0.33333300  0.58041780  1.0

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