TlN
Traditional Materials TRAMP-ID: mp-1017982 · Space group: P6_3mc (#186)
Basic Information
Formula
TlN
MP-ID
mp-1017982
Elements
2
Sites
4
Density
9.8941
g/cm³
Volume
73.31
ų
Cell a
3.7295
Å
Cell b
3.7295
Å
Cell c
6.0858
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.62 | 3.2298 | 44.1 | (1,0,-1,0) |
| 29.35 | 3.0429 | 44.0 | (0,0,0,2) |
| 31.35 | 2.8529 | 100.0 | (1,0,-1,1) |
| 31.35 | 2.8529 | 50.0 | (1,-1,0,1) |
| 40.74 | 2.2148 | 27.6 | (1,0,-1,2) |
| 48.84 | 1.8647 | 12.3 | (1,1,-2,0) |
| 48.84 | 1.8647 | 24.6 | (2,-1,-1,0) |
| 53.33 | 1.7179 | 27.5 | (1,0,-1,3) |
| 53.33 | 1.7179 | 13.8 | (1,-1,0,3) |
| 57.03 | 1.6149 | 3.9 | (2,0,-2,0) |
| 57.03 | 1.6149 | 1.9 | (2,-2,0,0) |
| 58.01 | 1.5899 | 13.3 | (1,1,-2,2) |
| 58.01 | 1.5899 | 26.6 | (2,-1,-1,2) |
| 59.19 | 1.5609 | 17.4 | (2,0,-2,1) |
| 59.19 | 1.5609 | 8.7 | (2,-2,0,1) |
| 60.89 | 1.5215 | 5.2 | (0,0,0,4) |
| 65.43 | 1.4265 | 4.6 | (2,0,-2,2) |
| 65.43 | 1.4265 | 2.3 | (2,-2,0,2) |
| 68.13 | 1.3764 | 3.7 | (1,0,-1,4) |
| 68.13 | 1.3764 | 1.9 | (1,-1,0,4) |
| 75.20 | 1.2635 | 10.0 | (2,0,-2,3) |
| 75.20 | 1.2635 | 5.0 | (2,-2,0,3) |
| 78.32 | 1.2208 | 1.5 | (2,1,-3,0) |
| 78.32 | 1.2208 | 1.5 | (3,-1,-2,0) |
Energy Properties
Formation Energy/atom
0.73345
eV/atom
Energy/atom
-30.42058
eV/atom
Energy above Hull
0.7335
eV/atom
Uncorrected Energy
-4.4356
eV/atom
Volume/atom
18.33
ų
c/a Ratio
1.6318
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
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
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017982
Reference Citation
The crystal structure and related material properties of TlN were obtained from the Materials Project database (MP-ID: mp-1017982, 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 3.72944739
_cell_length_b 3.72944739
_cell_length_c 6.08580800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998909
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlN
_chemical_formula_sum 'Tl2 N2'
_cell_volume 73.30572532
_cell_formula_units_Z 2
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 0.66666700 0.33333300 0.50032400 1.0
Tl Tl1 1 0.33333300 0.66666700 0.00032400 1.0
N N2 1 0.66666700 0.33333300 0.12467600 1.0
N N3 1 0.33333300 0.66666700 0.62467600 1.0
