TlCuO2
弹性数据 ELAMP-ID: mp-997042 · Space group: P2_1/m (#11)
Basic Information
Formula
TlCuO2
MP-ID
mp-997042
Elements
3
Sites
8
Density
6.2029
g/cm³
Volume
160.58
ų
Cell a
5.4857
Å
Cell b
5.6751
Å
Cell c
5.8599
Å
α Angle
61.67
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 17.19 | 5.1583 | 7.3 | (0,0,1) |
| 17.75 | 4.9956 | 5.2 | (0,1,0) |
| 17.92 | 4.9491 | 1.6 | (0,1,1) |
| 23.68 | 3.7579 | 76.8 | (1,0,1) |
| 24.09 | 3.6935 | 100.0 | (1,1,0) |
| 24.22 | 3.6746 | 89.7 | (1,1,1) |
| 30.24 | 2.9555 | 60.2 | (0,1,-1) |
| 30.55 | 2.9267 | 46.4 | (0,1,2) |
| 31.53 | 2.8374 | 57.1 | (0,2,1) |
| 32.65 | 2.7428 | 38.7 | (2,0,0) |
| 34.47 | 2.6019 | 6.7 | (1,1,-1) |
| 35.62 | 2.5202 | 2.5 | (1,2,1) |
| 35.95 | 2.4978 | 1.5 | (0,2,0) |
| 36.30 | 2.4745 | 1.6 | (0,2,2) |
| 37.12 | 2.4218 | 4.2 | (2,0,1) |
| 37.49 | 2.3990 | 1.6 | (2,1,1) |
| 38.57 | 2.3340 | 32.7 | (1,0,2) |
| 39.65 | 2.2732 | 15.6 | (1,2,0) |
| 39.97 | 2.2557 | 23.6 | (1,2,2) |
| 45.10 | 2.0105 | 35.9 | (2,1,-1) |
| 45.31 | 2.0013 | 49.0 | (2,1,2) |
| 46.02 | 1.9720 | 36.0 | (2,2,1) |
| 46.68 | 1.9461 | 4.5 | (0,1,-2) |
| 47.03 | 1.9323 | 2.5 | (0,1,3) |
Energy Properties
Formation Energy/atom
-0.94780
eV/atom
Energy/atom
-5.03946
eV/atom
Energy above Hull
0.0249
eV/atom
Uncorrected Energy
-4.6960
eV/atom
Volume/atom
20.07
ų
c/a Ratio
1.0682
Electronic Properties
Metallic
Non-metal
Band Gap
0.391
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
KVRH
21.672
GPa
GVRH
9.227
GPa
Young's Modulus E
24.241
GPa
Poisson Ratio ν
0.314
Pugh Ratio K/G
2.349
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
10.412
Lame λ
15.521
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
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
10.4120
Homogeneous Poisson ν
0.3140
Debye Temperature
155.2
K
Sound Velocity
1,364.7
m/s
Homogeneity
0.3140
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997042
Reference Citation
The crystal structure and related material properties of TlCuO2 were obtained from the Materials Project database (MP-ID: mp-997042, 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 5.48564600
_cell_length_b 5.67506900
_cell_length_c 5.85991479
_cell_angle_alpha 61.67461689
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuO2
_chemical_formula_sum 'Tl2 Cu2 O4'
_cell_volume 160.58492133
_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 0.75000000 0.69526500 0.14072000 1.0
Tl Tl1 1 0.25000000 0.30473500 0.85928000 1.0
Cu Cu2 1 0.25000000 0.98813000 0.50530000 1.0
Cu Cu3 1 0.75000000 0.01187000 0.49470000 1.0
O O4 1 0.00003800 0.99998100 0.71311600 1.0
O O5 1 0.99996200 0.00001900 0.28688400 1.0
O O6 1 0.50003800 0.00001900 0.28688400 1.0
O O7 1 0.49996200 0.99998100 0.71311600 1.0
