Basic Information
Formula
TlP
MP-ID
mp-1007776
Elements
2
Sites
2
Density
6.8200
g/cm³
Volume
57.31
ų
Cell a
4.3275
Å
Cell b
4.3275
Å
Cell c
4.3275
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.20 | 3.5334 | 100.0 | (1,1,1) |
| 29.18 | 3.0600 | 35.8 | (1,1,0) |
| 41.75 | 2.1638 | 51.8 | (2,1,1) |
| 49.39 | 1.8453 | 49.7 | (2,2,1) |
| 51.74 | 1.7667 | 10.4 | (2,2,2) |
| 60.51 | 1.5300 | 8.7 | (2,2,0) |
| 66.61 | 1.4040 | 20.5 | (3,2,2) |
| 68.57 | 1.3685 | 13.6 | (3,2,1) |
| 76.21 | 1.2492 | 18.0 | (3,3,2) |
| 81.77 | 1.1778 | 15.8 | (3,3,3) |
Energy Properties
Formation Energy/atom
0.20813
eV/atom
Energy/atom
-30.88256
eV/atom
Energy above Hull
0.2347
eV/atom
Uncorrected Energy
-3.6685
eV/atom
Volume/atom
28.65
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
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
45.906
GPa
GVRH
24.306
GPa
Young's Modulus E
61.979
GPa
Poisson Ratio ν
0.275
Pugh Ratio K/G
1.889
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.853
Lame λ
29.702
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
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.468
Family
Binary Alloy
Matrix Element
Tl · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1007776
Reference Citation
The crystal structure and related material properties of TlP were obtained from the Materials Project database (MP-ID: mp-1007776, 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_TlP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32749350
_cell_length_b 4.32749350
_cell_length_c 4.32749350
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlP
_chemical_formula_sum 'Tl1 P1'
_cell_volume 57.30523200
_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
P P1 1 0.25000000 0.25000000 0.25000000 1.0
