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VSe2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-694 · Space group: P-3m1 (#164)

Basic Information

Formula
VSe2
MP-ID
mp-694
Elements
2
Sites
3
Density
5.3724
g/cm³
Volume
64.56
ų
Cell a
3.4263
Å
Cell b
3.4263
Å
Cell c
6.3497
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.95 6.3497 37.4 (0,0,0,1)
28.11 3.1749 21.6 (0,0,0,2)
30.12 2.9673 1.3 (0,1,-1,0)
30.12 2.9673 2.6 (1,0,-1,0)
33.33 2.6882 50.0 (0,1,-1,1)
33.33 2.6882 100.0 (1,0,-1,1)
41.66 2.1679 21.2 (0,1,-1,2)
41.66 2.1679 42.5 (1,0,-1,2)
53.15 1.7231 13.6 (0,1,-1,3)
53.15 1.7231 27.2 (1,0,-1,3)
53.49 1.7132 25.8 (1,1,-2,0)
53.49 1.7132 12.9 (2,-1,-1,0)
55.56 1.6540 3.4 (1,1,-2,1)
55.56 1.6540 1.7 (2,-1,-1,1)
58.11 1.5874 9.6 (0,0,0,4)
61.51 1.5077 9.7 (1,1,-2,2)
61.51 1.5077 4.8 (2,-1,-1,2)
64.50 1.4447 7.0 (0,2,-2,1)
64.50 1.4447 7.0 (2,0,-2,1)
64.50 1.4447 7.0 (2,-2,0,1)
66.84 1.3997 1.1 (1,0,-1,4)
70.00 1.3441 4.2 (0,2,-2,2)
70.00 1.3441 8.5 (2,0,-2,2)
78.77 1.2149 4.2 (0,2,-2,3)
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Energy Properties

Formation Energy/atom
-0.83339
eV/atom
Energy/atom
-15.07096
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.0710
eV/atom
Volume/atom
21.52
ų
c/a Ratio
1.8532

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.0761
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.016670
μB/ų

Elastic Properties

KVRH
17.979
GPa
GVRH
11.236
GPa
Young's Modulus E
27.897
GPa
Poisson Ratio ν
0.241
Pugh Ratio K/G
1.600
Vickers Hardness Est.
1.751
GPa
Ductility
Ductile
Anisotropy
180.001
Lame λ
10.488
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Se · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
180.0010
Homogeneous Poisson ν
0.2410
Debye Temperature
274.7
K
Sound Velocity
1,603.9
m/s
Homogeneity
0.2410

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-694
Reference Citation

The crystal structure and related material properties of VSe2 were obtained from the Materials Project database (MP-ID: mp-694, 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_VSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42630870
_cell_length_b   3.42630974
_cell_length_c   6.34970777
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998993
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VSe2
_chemical_formula_sum   'V1 Se2'
_cell_volume   64.55613549
_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
  V  V0  1  0.00000000  -0.00000000  0.00000000  1.0
  Se  Se1  1  0.66666700  0.33333300  0.75872906  1.0
  Se  Se2  1  0.33333300  0.66666700  0.24127094  1.0
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