TlSb
传统材料 TRAMP-ID: mp-1002219 · Space group: F-43m (#216)
Basic Information
Formula
TlSb
MP-ID
mp-1002219
Elements
2
Sites
2
Density
6.9139
g/cm³
Volume
78.33
ų
Cell a
4.8027
Å
Cell b
4.8027
Å
Cell c
4.8027
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
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 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.68 | 3.9214 | 100.0 | (1,1,1) |
| 26.24 | 3.3960 | 5.7 | (1,1,0) |
| 37.45 | 2.4013 | 78.5 | (2,1,1) |
| 44.23 | 2.0479 | 52.3 | (2,2,1) |
| 46.31 | 1.9607 | 1.8 | (2,2,2) |
| 54.00 | 1.6980 | 13.7 | (2,2,0) |
| 59.31 | 1.5582 | 22.1 | (3,2,2) |
| 61.01 | 1.5187 | 2.5 | (3,2,1) |
| 67.57 | 1.3864 | 28.0 | (3,3,2) |
| 72.28 | 1.3071 | 16.4 | (3,2,0) |
| 79.89 | 1.2007 | 8.9 | (4,2,2) |
| 84.37 | 1.1481 | 16.7 | (4,3,2) |
| 85.85 | 1.1320 | 1.3 | (4,3,3) |
Energy Properties
Formation Energy/atom
0.05642
eV/atom
Energy/atom
-39.38639
eV/atom
Energy above Hull
0.0710
eV/atom
Uncorrected Energy
-3.1172
eV/atom
Volume/atom
39.17
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
0.0017
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tl · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.577
Family
Binary Alloy
Matrix Element
Tl · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1002219
Reference Citation
The crystal structure and related material properties of TlSb were obtained from the Materials Project database (MP-ID: mp-1002219, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_TlSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80266926
_cell_length_b 4.80266926
_cell_length_c 4.80266926
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSb
_chemical_formula_sum 'Tl1 Sb1'
_cell_volume 78.33088627
_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
Sb Sb1 1 0.25000000 0.25000000 0.25000000 1.0
