Basic Information
Formula
TlAs
MP-ID
mp-1007770
Elements
2
Sites
2
Density
7.2114
g/cm³
Volume
64.31
ų
Cell a
4.4972
Å
Cell b
4.4972
Å
Cell c
4.4972
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 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.24 | 3.6720 | 100.0 | (1,1,1) |
| 28.06 | 3.1800 | 16.7 | (1,1,0) |
| 40.10 | 2.2486 | 68.0 | (2,1,1) |
| 47.41 | 1.9176 | 50.7 | (2,2,1) |
| 49.66 | 1.8360 | 4.9 | (2,2,2) |
| 58.01 | 1.5900 | 11.6 | (2,2,0) |
| 63.79 | 1.4591 | 21.1 | (3,2,2) |
| 65.65 | 1.4221 | 6.6 | (3,2,1) |
| 72.86 | 1.2982 | 23.8 | (3,3,2) |
| 78.08 | 1.2240 | 15.9 | (3,3,1) |
| 86.58 | 1.1243 | 7.8 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.11669
eV/atom
Energy/atom
-33.82673
eV/atom
Energy above Hull
0.1167
eV/atom
Uncorrected Energy
-3.3942
eV/atom
Volume/atom
32.16
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
0.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
36.447
GPa
GVRH
17.574
GPa
Young's Modulus E
45.422
GPa
Poisson Ratio ν
0.292
Pugh Ratio K/G
2.074
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.732
Lame λ
24.731
GPa
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
0.466
Family
Binary Alloy
Matrix Element
Tl · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1007770
Reference Citation
The crystal structure and related material properties of TlAs were obtained from the Materials Project database (MP-ID: mp-1007770, 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_TlAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49719913
_cell_length_b 4.49719913
_cell_length_c 4.49719913
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAs
_chemical_formula_sum 'Tl1 As1'
_cell_volume 64.31486400
_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
As As1 1 0.25000000 0.25000000 0.25000000 1.0
