Basic Information
Formula
TlCuO2
MP-ID
mp-997029
Elements
3
Sites
8
Density
7.8100
g/cm³
Volume
127.54
ų
Cell a
3.5370
Å
Cell b
3.5370
Å
Cell c
11.7717
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 |
|---|---|---|---|
| 15.05 | 5.8858 | 63.2 | (0,0,0,2) |
| 29.15 | 3.0632 | 14.2 | (1,-1,0,0) |
| 29.15 | 3.0632 | 28.3 | (1,0,-1,0) |
| 30.15 | 2.9644 | 22.0 | (1,0,-1,1) |
| 30.37 | 2.9429 | 35.2 | (0,0,0,4) |
| 32.96 | 2.7172 | 50.0 | (1,-1,0,2) |
| 32.96 | 2.7172 | 100.0 | (1,0,-1,2) |
| 37.24 | 2.4146 | 1.5 | (1,0,-1,3) |
| 42.60 | 2.1222 | 15.0 | (1,-1,0,4) |
| 42.60 | 2.1222 | 30.0 | (1,0,-1,4) |
| 46.27 | 1.9619 | 2.1 | (0,0,0,6) |
| 48.79 | 1.8667 | 3.7 | (1,0,-1,5) |
| 51.69 | 1.7685 | 24.0 | (2,-1,-1,0) |
| 51.69 | 1.7685 | 12.0 | (1,1,-2,0) |
| 54.15 | 1.6937 | 9.9 | (2,-1,-1,2) |
| 54.15 | 1.6937 | 4.9 | (1,1,-2,2) |
| 55.63 | 1.6521 | 39.9 | (1,0,-1,6) |
| 60.44 | 1.5316 | 2.1 | (2,-2,0,0) |
| 60.44 | 1.5316 | 4.1 | (2,0,-2,0) |
| 61.01 | 1.5188 | 1.6 | (2,0,-2,1) |
| 61.14 | 1.5159 | 20.2 | (2,-1,-1,4) |
| 61.14 | 1.5159 | 10.1 | (1,1,-2,4) |
| 62.68 | 1.4822 | 8.1 | (2,-2,0,2) |
| 62.68 | 1.4822 | 16.1 | (2,0,-2,2) |
Energy Properties
Formation Energy/atom
-0.92748
eV/atom
Energy/atom
-5.01913
eV/atom
Energy above Hull
0.0452
eV/atom
Uncorrected Energy
-4.6756
eV/atom
Volume/atom
15.94
ų
c/a Ratio
3.3281
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0017
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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-997029
Reference Citation
The crystal structure and related material properties of TlCuO2 were obtained from the Materials Project database (MP-ID: mp-997029, 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 3.53702655
_cell_length_b 3.53702655
_cell_length_c 11.77167000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001021
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuO2
_chemical_formula_sum 'Tl2 Cu2 O4'
_cell_volume 127.53967453
_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
Cu Cu2 1 0.66666700 0.33333300 0.75000000 1.0
Cu Cu3 1 0.33333300 0.66666700 0.25000000 1.0
O O4 1 0.66666700 0.33333300 0.90433200 1.0
O O5 1 0.33333300 0.66666700 0.40433200 1.0
O O6 1 0.66666700 0.33333300 0.59566800 1.0
O O7 1 0.33333300 0.66666700 0.09566800 1.0
