Tl3V
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-981210 · Space group: I4/mmm (#139)
Basic Information
Formula
Tl3V
MP-ID
mp-981210
Elements
2
Sites
4
Density
10.8178
g/cm³
Volume
101.94
ų
Cell a
5.7817
Å
Cell b
5.7817
Å
Cell c
5.7817
Å
α Angle
132.86
°
β Angle
132.86
°
γ Angle
68.87
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 18.61 | 4.7686 | 5.2 | (1,1,-1) |
| 21.36 | 4.1604 | 15.3 | (1,0,0) |
| 27.28 | 3.2693 | 4.3 | (0,0,1) |
| 33.23 | 2.6965 | 100.0 | (1,1,0) |
| 34.23 | 2.6196 | 4.9 | (2,1,-1) |
| 37.73 | 2.3843 | 17.8 | (2,2,-2) |
| 38.96 | 2.3118 | 32.6 | (1,-1,1) |
| 43.51 | 2.0802 | 2.6 | (2,0,0) |
| 44.85 | 2.0208 | 4.8 | (1,0,1) |
| 47.18 | 1.9264 | 2.1 | (2,2,-1) |
| 51.85 | 1.7633 | 1.6 | (3,2,-2) |
| 52.82 | 1.7333 | 3.0 | (2,1,0) |
| 55.35 | 1.6597 | 23.7 | (3,1,-1) |
| 56.28 | 1.6347 | 11.3 | (0,0,2) |
| 59.81 | 1.5463 | 1.1 | (1,1,1) |
| 60.89 | 1.5214 | 1.0 | (2,-1,1) |
| 65.27 | 1.4295 | 14.5 | (3,3,-2) |
| 66.72 | 1.4020 | 1.6 | (3,2,-1) |
| 66.94 | 1.3979 | 26.8 | (2,0,1) |
| 69.75 | 1.3482 | 11.9 | (2,2,0) |
| 74.69 | 1.2709 | 1.1 | (1,0,2) |
| 76.42 | 1.2464 | 1.1 | (3,1,0) |
| 80.58 | 1.1922 | 2.0 | (4,4,-4) |
| 83.67 | 1.1559 | 3.7 | (2,-2,2) |
Energy Properties
Formation Energy/atom
0.50895
eV/atom
Energy/atom
-42.89792
eV/atom
Energy above Hull
0.5090
eV/atom
Uncorrected Energy
-3.5340
eV/atom
Volume/atom
25.48
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.2634
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.032010
μB/ų
Elastic Properties
KVRH
37.409
GPa
GVRH
4.946
GPa
Young's Modulus E
14.212
GPa
Poisson Ratio ν
0.437
Pugh Ratio K/G
7.563
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.113
Lame λ
34.112
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tl · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
Tl · 0.750
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.1130
Homogeneous Poisson ν
0.4370
Debye Temperature
77.8
K
Sound Velocity
769.2
m/s
Homogeneity
0.4370
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-981210
Reference Citation
The crystal structure and related material properties of Tl3V were obtained from the Materials Project database (MP-ID: mp-981210, 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_Tl3V
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78172311
_cell_length_b 5.78172311
_cell_length_c 5.78172311
_cell_angle_alpha 132.86391010
_cell_angle_beta 132.86391010
_cell_angle_gamma 68.86794980
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3V
_chemical_formula_sum 'Tl3 V1'
_cell_volume 101.93821223
_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 0.75000000 0.25000000 0.50000000 1.0
Tl Tl1 1 0.25000000 0.75000000 0.50000000 1.0
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1.0
V V3 1 0.00000000 0.00000000 0.00000000 1.0
