TlN
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1002222 · Space group: Fm-3m (#225)
Basic Information
Formula
TlN
MP-ID
mp-1002222
Elements
2
Sites
2
Density
11.9808
g/cm³
Volume
30.27
ų
Cell a
3.4981
Å
Cell b
3.4981
Å
Cell c
3.4981
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.32 | 2.8562 | 100.0 | (1,1,1) |
| 36.32 | 2.4736 | 67.1 | (1,1,0) |
| 52.30 | 1.7491 | 47.1 | (2,1,1) |
| 62.24 | 1.4916 | 45.6 | (2,2,1) |
| 65.34 | 1.4281 | 16.0 | (2,2,2) |
| 77.12 | 1.2368 | 7.5 | (2,2,0) |
| 85.57 | 1.1350 | 19.7 | (3,2,2) |
| 88.36 | 1.1062 | 22.1 | (3,2,1) |
Energy Properties
Formation Energy/atom
0.97119
eV/atom
Energy/atom
-30.18284
eV/atom
Energy above Hull
0.9712
eV/atom
Uncorrected Energy
-4.1979
eV/atom
Volume/atom
15.13
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
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
107.027
GPa
GVRH
48.730
GPa
Young's Modulus E
126.927
GPa
Poisson Ratio ν
0.302
Pugh Ratio K/G
2.196
Vickers Hardness Est.
4.738
GPa
Ductility
Brittle
Anisotropy
0.550
Lame λ
74.540
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tl · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Tl · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5500
Homogeneous Poisson ν
0.3020
Debye Temperature
271.1
K
Sound Velocity
2,253.4
m/s
Homogeneity
0.3020
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1002222
Reference Citation
The crystal structure and related material properties of TlN were obtained from the Materials Project database (MP-ID: mp-1002222, 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_TlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49813644
_cell_length_b 3.49813644
_cell_length_c 3.49813644
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlN
_chemical_formula_sum 'Tl1 N1'
_cell_volume 30.26880229
_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
N N1 1 0.50000000 0.50000000 0.50000000 1.0
