TlAuO2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-996981 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

TlAuO2

MP-ID

mp-996981

Elements

Sites

Density

10.9997

g/cm³

Volume

65.42

Å³

Cell a

3.4742

Cell b

3.4742

Cell c

6.5721

α Angle

74.67

β Angle

74.67

γ Angle

60.00

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
28.52	3.1293	36.2	(0,0,2)
31.22	2.8652	100.0	(1,1,0)
35.44	2.5330	59.1	(1,0,-1)
49.24	1.8505	10.1	(1,1,-2)
49.24	1.8505	20.3	(1,0,3)
52.69	1.7371	17.4	(2,1,1)
52.69	1.7371	8.7	(1,-1,0)
57.89	1.5929	19.3	(1,0,-3)
59.04	1.5646	5.2	(0,0,4)
61.01	1.5188	27.2	(2,1,-1)
62.53	1.4854	14.0	(2,2,2)
65.11	1.4326	10.8	(2,2,0)
74.99	1.2665	5.8	(0,2,-2)
74.99	1.2665	2.9	(2,0,-2)
78.01	1.2249	2.2	(1,1,-4)
78.01	1.2249	4.4	(1,0,5)
82.09	1.1740	2.4	(2,2,-2)
82.09	1.1740	4.8	(2,0,4)
83.08	1.1626	6.2	(2,1,-3)
83.08	1.1626	6.2	(2,1,5)
86.14	1.1289	6.0	(3,2,1)
86.14	1.1289	6.0	(3,1,2)
88.46	1.1052	3.4	(1,3,0)
88.46	1.1052	6.8	(3,2,3)

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Energy Properties

Formation Energy/atom

-0.77065

eV/atom

Energy/atom

-4.65597

eV/atom

Energy above Hull

0.0125

eV/atom

Uncorrected Energy

-29.4386

eV/atom

Volume/atom

16.35

Å³

c/a Ratio

1.8917

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

88.891

GPa

G_VRH

18.483

GPa

Young's Modulus E

51.855

GPa

Poisson Ratio ν

0.403

Pugh Ratio K/G

4.809

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

2.331

Lame λ

76.569

GPa

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

1.2817

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.496%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7538

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.412

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.460

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.3310

Homogeneous Poisson ν

0.4030

Debye Temperature

176.6

Sound Velocity

1,468.0

m/s

Homogeneity

0.4030

Related Tasks

Related computation task IDs (5)

aaadobht aaaduter aaaehefq aaaethwa aaafxfkt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-996981

Reference Citation

The crystal structure and related material properties of TlAuO2 were obtained from the Materials Project database (MP-ID: mp-996981, 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_TlAuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47416976
_cell_length_b   3.47416989
_cell_length_c   6.57210606
_cell_angle_alpha   74.67394233
_cell_angle_beta   74.67393996
_cell_angle_gamma   59.99999580
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAuO2
_chemical_formula_sum   'Tl1 Au1 O2'
_cell_volume   65.41925200
_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
  Tl  Tl0  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au1  1  0.00000000  -0.00000000  -0.00000000  1.0
  O  O2  1  0.89210916  0.89210916  0.32367153  1.0
  O  O3  1  0.10789084  0.10789084  0.67632847  1.0

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