Basic Information
Formula
TlAuO2
MP-ID
mp-997008
Elements
3
Sites
8
Density
10.9849
g/cm³
Volume
131.01
ų
Cell a
3.4760
Å
Cell b
3.4760
Å
Cell c
12.5209
Å
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
hP
Stability
No
Packing Fraction
0.7405
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 | 3.1302 | 40.6 | (0,0,0,4) |
| 29.68 | 3.0103 | 1.8 | (1,-1,0,0) |
| 29.68 | 3.0103 | 3.5 | (1,0,-1,0) |
| 30.54 | 2.9269 | 50.9 | (1,0,-1,1) |
| 33.02 | 2.7130 | 100.0 | (1,0,-1,2) |
| 36.81 | 2.4415 | 18.3 | (1,0,-1,3) |
| 41.62 | 2.1698 | 2.5 | (1,-1,0,4) |
| 41.62 | 2.1698 | 5.1 | (1,0,-1,4) |
| 47.21 | 1.9252 | 14.5 | (1,0,-1,5) |
| 52.66 | 1.7380 | 19.5 | (2,-1,-1,0) |
| 52.66 | 1.7380 | 9.7 | (1,1,-2,0) |
| 53.42 | 1.7150 | 30.1 | (1,0,-1,6) |
| 59.02 | 1.5651 | 5.8 | (0,0,0,8) |
| 60.18 | 1.5377 | 2.5 | (1,-1,0,7) |
| 60.18 | 1.5377 | 5.1 | (1,0,-1,7) |
| 60.98 | 1.5195 | 20.3 | (2,-1,-1,4) |
| 60.98 | 1.5195 | 10.2 | (1,1,-2,4) |
| 62.11 | 1.4944 | 2.2 | (2,-2,0,1) |
| 62.11 | 1.4944 | 4.4 | (2,0,-2,1) |
| 63.58 | 1.4634 | 5.3 | (2,-2,0,2) |
| 63.58 | 1.4634 | 10.6 | (2,0,-2,2) |
| 65.98 | 1.4159 | 1.2 | (2,-2,0,3) |
| 65.98 | 1.4159 | 2.5 | (2,0,-2,3) |
| 67.44 | 1.3886 | 1.7 | (1,0,-1,8) |
Energy Properties
Formation Energy/atom
-0.76956
eV/atom
Energy/atom
-4.65488
eV/atom
Energy above Hull
0.0136
eV/atom
Uncorrected Energy
-29.4380
eV/atom
Volume/atom
16.38
ų
c/a Ratio
3.6021
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
Elastic data not available
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-997008
Reference Citation
The crystal structure and related material properties of TlAuO2 were obtained from the Materials Project database (MP-ID: mp-997008, 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 3.47596937
_cell_length_b 3.47596937
_cell_length_c 12.52093269
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001246
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAuO2
_chemical_formula_sum 'Tl2 Au2 O4'
_cell_volume 131.01443274
_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
Tl Tl0 1 0.00000000 -0.00000000 -0.00000000 1.0
Tl Tl1 1 0.00000000 -0.00000000 0.50000000 1.0
Au Au2 1 0.33333300 0.66666700 0.25000000 1.0
Au Au3 1 0.66666700 0.33333300 0.75000000 1.0
O O4 1 0.33333300 0.66666700 0.41177198 1.0
O O5 1 0.66666700 0.33333300 0.91177198 1.0
O O6 1 0.33333300 0.66666700 0.08822802 1.0
O O7 1 0.66666700 0.33333300 0.58822802 1.0
