Basic Information
Formula
TlN
MP-ID
mp-1007778
Elements
2
Sites
2
Density
9.8996
g/cm³
Volume
36.63
ų
Cell a
3.7279
Å
Cell b
3.7279
Å
Cell c
3.7279
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.34 | 3.0438 | 100.0 | (1,1,1) |
| 34.01 | 2.6360 | 44.1 | (1,1,0) |
| 48.86 | 1.8639 | 41.9 | (2,1,1) |
| 58.02 | 1.5896 | 45.3 | (2,2,1) |
| 60.87 | 1.5219 | 11.8 | (2,2,2) |
| 71.59 | 1.3180 | 6.7 | (2,2,0) |
| 79.20 | 1.2095 | 18.7 | (3,2,2) |
| 81.68 | 1.1789 | 15.8 | (3,2,1) |
Energy Properties
Formation Energy/atom
0.73374
eV/atom
Energy/atom
-30.42029
eV/atom
Energy above Hull
0.7337
eV/atom
Uncorrected Energy
-4.4353
eV/atom
Volume/atom
18.32
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
89.830
GPa
GVRH
34.723
GPa
Young's Modulus E
92.279
GPa
Poisson Ratio ν
0.329
Pugh Ratio K/G
2.587
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.556
Lame λ
66.681
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
0.424
Family
Binary Alloy
Matrix Element
Tl · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1007778
Reference Citation
The crystal structure and related material properties of TlN were obtained from the Materials Project database (MP-ID: mp-1007778, 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 3.72786695
_cell_length_b 3.72786695
_cell_length_c 3.72786695
_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 36.63247091
_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 0.25000000 0.25000000 0.25000000 1.0
