Basic Information
Formula
TlAuO2
MP-ID
mp-996981
Elements
3
Sites
4
Density
10.9997
g/cm³
Volume
65.42
ų
Cell a
3.4742
Å
Cell b
3.4742
Å
Cell c
6.5721
Å
α Angle
74.67
°
β Angle
74.67
°
γ Angle
60.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
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) |
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
ų
c/a Ratio
1.8917
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
88.891
GPa
GVRH
18.483
GPa
Young's Modulus E
51.855
GPa
Poisson Ratio ν
0.403
Pugh Ratio K/G
4.809
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
2.331
Lame λ
76.569
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
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
0
Phase Tendency
IM
Related Tasks
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
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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
