Basic Information
Formula
Ti3TlN
MP-ID
mp-9964
Elements
3
Sites
5
Density
8.0325
g/cm³
Volume
74.83
ų
Cell a
4.2140
Å
Cell b
4.2140
Å
Cell c
4.2140
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.08 | 4.2140 | 51.1 | (1,0,0) |
| 29.99 | 2.9798 | 66.1 | (1,1,0) |
| 36.95 | 2.4330 | 100.0 | (1,1,1) |
| 42.92 | 2.1070 | 56.7 | (2,0,0) |
| 48.29 | 1.8846 | 27.0 | (2,1,0) |
| 53.25 | 1.7204 | 27.5 | (2,1,1) |
| 62.32 | 1.4899 | 35.8 | (2,2,0) |
| 66.57 | 1.4047 | 13.9 | (3,0,0) |
| 70.69 | 1.3326 | 12.0 | (3,1,0) |
| 74.71 | 1.2706 | 36.9 | (3,1,1) |
| 78.65 | 1.2165 | 11.9 | (2,2,2) |
| 82.54 | 1.1688 | 6.5 | (3,2,0) |
| 86.39 | 1.1263 | 14.8 | (3,2,1) |
Energy Properties
Formation Energy/atom
-0.84516
eV/atom
Energy/atom
-21.06942
eV/atom
Energy above Hull
0.0365
eV/atom
Uncorrected Energy
-7.6311
eV/atom
Volume/atom
14.97
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
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
153.716
GPa
GVRH
40.969
GPa
Young's Modulus E
112.879
GPa
Poisson Ratio ν
0.378
Pugh Ratio K/G
3.752
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.204
Lame λ
126.403
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.600
Element Family
3d-TM
Solute Fraction
0.400
Interstitial Fraction
0.200
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.1310
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.579%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5928
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-77.980
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9964
Reference Citation
The crystal structure and related material properties of Ti3TlN were obtained from the Materials Project database (MP-ID: mp-9964, 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_Ti3TlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21403900
_cell_length_b 4.21403900
_cell_length_c 4.21403900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3TlN
_chemical_formula_sum 'Ti3 Tl1 N1'
_cell_volume 74.83343003
_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
Ti Ti0 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti1 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
