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HEAS Data Platform · Materials Science Database

Tl3VSe4

Elasticity Data ELA

MP-ID: mp-1025549 · Space group: I-43m (#217)

Basic Information

Formula
Tl3VSe4
MP-ID
mp-1025549
Elements
3
Sites
8
Density
6.7567
g/cm³
Volume
240.83
ų
Cell a
6.7886
Å
Cell b
6.7886
Å
Cell c
6.7886
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
I-43m
Point Group
-
Crystal System
Cubic
Bravais Lattice
-
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 22)
2θd (Å)Ihkl
15.99 5.5428 4.3 (1,0,0)
22.69 3.9194 52.1 (1,1,-1)
27.88 3.2002 42.9 (1,1,0)
32.30 2.7714 100.0 (2,0,0)
36.24 2.4788 25.6 (2,1,-1)
39.84 2.2629 28.6 (1,1,1)
43.18 2.0950 1.7 (2,1,0)
46.33 1.9597 8.7 (2,2,-2)
49.32 1.8476 10.6 (2,2,-1)
52.19 1.7528 51.1 (3,1,-1)
54.94 1.6712 8.3 (2,1,1)
57.61 1.6001 30.0 (2,2,0)
60.20 1.5373 1.2 (3,1,0)
65.19 1.4312 7.8 (3,2,-1)
67.61 1.3857 11.6 (4,0,0)
69.98 1.3443 8.0 (2,2,1)
72.33 1.3065 24.1 (3,1,1)
76.93 1.2394 7.5 (4,2,-2)
79.19 1.2095 4.6 (4,1,0)
81.44 1.1817 14.5 (3,3,-1)
83.68 1.1558 4.9 (4,2,-1)
85.90 1.1314 3.4 (2,2,2)
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Energy Properties

Formation Energy/atom
-0.65482
eV/atom
Energy/atom
-29.51404
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-
eV/atom
Volume/atom
-
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.564
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
19.502
GPa
GVRH
7.414
GPa
Young's Modulus E
19.740
GPa
Poisson Ratio ν
0.331
Pugh Ratio K/G
2.630
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.807
Lame λ
14.559
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.8070
Homogeneous Poisson ν
0.3310
Debye Temperature
128.0
K
Sound Velocity
1,174.8
m/s
Homogeneity
0.3310

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025549
Reference Citation

The crystal structure and related material properties of Tl3VSe4 were obtained from the Materials Project database (MP-ID: mp-1025549, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Tl3VSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78854522
_cell_length_b   6.78854522
_cell_length_c   6.78854522
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3VSe4
_chemical_formula_sum   'Tl3 V1 Se4'
_cell_volume   240.82870759
_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  0.50000000  0.50000000  -0.00000000  1.0
  Tl  Tl1  1  0.50000000  -0.00000000  0.50000000  1.0
  Tl  Tl2  1  0.00000000  0.50000000  0.50000000  1.0
  V  V3  1  0.00000000  -0.00000000  -0.00000000  1.0
  Se  Se4  1  0.66378625  0.66378625  0.66378625  1.0
  Se  Se5  1  0.33621375  0.00000000  0.00000000  1.0
  Se  Se6  1  -0.00000000  0.33621375  -0.00000000  1.0
  Se  Se7  1  -0.00000000  -0.00000000  0.33621375  1.0
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