Basic Information
Formula
TlCuO2
MP-ID
mp-996967
Elements
3
Sites
4
Density
7.7811
g/cm³
Volume
64.01
ų
Cell a
6.2518
Å
Cell b
6.2518
Å
Cell c
6.2518
Å
α Angle
32.86
°
β Angle
32.86
°
γ Angle
32.86
°
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 |
|---|---|---|---|
| 14.99 | 5.9089 | 72.1 | (1,1,1) |
| 29.60 | 3.0181 | 22.0 | (1,0,0) |
| 30.25 | 2.9545 | 40.3 | (2,2,2) |
| 30.89 | 2.8949 | 100.0 | (1,0,1) |
| 30.89 | 2.8949 | 50.0 | (1,1,0) |
| 35.63 | 2.5196 | 25.6 | (1,1,2) |
| 35.63 | 2.5196 | 51.2 | (2,1,1) |
| 38.86 | 2.3177 | 27.7 | (2,2,1) |
| 46.08 | 1.9696 | 2.4 | (3,3,3) |
| 46.53 | 1.9517 | 4.0 | (2,2,3) |
| 46.53 | 1.9517 | 7.9 | (3,2,2) |
| 50.86 | 1.7953 | 25.5 | (3,2,3) |
| 50.86 | 1.7953 | 12.8 | (3,3,2) |
| 51.69 | 1.7683 | 40.6 | (1,0,-1) |
| 54.14 | 1.6941 | 11.1 | (2,0,1) |
| 54.14 | 1.6941 | 5.6 | (2,1,0) |
| 60.33 | 1.5342 | 8.3 | (3,3,4) |
| 60.33 | 1.5342 | 16.6 | (4,3,3) |
| 60.70 | 1.5257 | 3.8 | (1,1,-1) |
| 61.07 | 1.5173 | 23.0 | (3,1,2) |
| 61.07 | 1.5173 | 11.5 | (3,2,1) |
| 61.44 | 1.5091 | 20.7 | (2,0,0) |
| 62.92 | 1.4772 | 6.2 | (4,4,4) |
| 64.36 | 1.4474 | 14.4 | (2,2,0) |
Energy Properties
Formation Energy/atom
-0.92638
eV/atom
Energy/atom
-5.01803
eV/atom
Energy above Hull
0.0463
eV/atom
Uncorrected Energy
-4.6745
eV/atom
Volume/atom
16.00
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
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
3.6752
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.892%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8458
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.202
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-996967
Reference Citation
The crystal structure and related material properties of TlCuO2 were obtained from the Materials Project database (MP-ID: mp-996967, 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_TlCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25176000
_cell_length_b 6.25176000
_cell_length_c 6.25176048
_cell_angle_alpha 32.86114344
_cell_angle_beta 32.86114344
_cell_angle_gamma 32.86114630
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuO2
_chemical_formula_sum 'Tl1 Cu1 O2'
_cell_volume 64.00661434
_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 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.39703600 0.39703600 0.39703600 1.0
O O3 1 0.60296400 0.60296400 0.60296400 1.0
