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V2NiSe4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7823 · Space group: C2/m (#12)

Basic Information

Formula
V2NiSe4
MP-ID
mp-7823
Elements
3
Sites
7
Density
6.5042
g/cm³
Volume
121.63
ų
Cell a
6.6968
Å
Cell b
6.6968
Å
Cell c
6.1932
Å
α Angle
64.17
°
β Angle
64.17
°
γ Angle
29.37
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.32 5.7839 3.1 (1,1,0)
16.03 5.5296 3.9 (0,0,1)
16.45 5.3890 13.4 (1,1,1)
27.37 3.2581 14.8 (1,0,0)
27.63 3.2284 3.0 (2,2,1)
30.92 2.8920 10.7 (2,2,0)
32.38 2.7648 47.0 (0,0,2)
33.25 2.6945 52.8 (2,2,2)
33.65 2.6632 100.0 (1,0,-1)
34.08 2.6311 56.1 (2,1,1)
35.22 2.5483 22.8 (2,1,0)
40.37 2.2343 14.2 (2,1,2)
42.10 2.1465 22.8 (1,1,-2)
42.12 2.1455 19.3 (3,3,1)
43.29 2.0900 47.2 (2,1,-1)
43.48 2.0812 17.1 (3,3,2)
43.97 2.0591 59.1 (3,2,1)
44.86 2.0206 7.9 (2,2,3)
45.65 1.9874 12.9 (1,0,-2)
46.63 1.9479 3.9 (3,2,2)
47.56 1.9119 1.3 (3,2,0)
49.45 1.8432 8.7 (0,0,3)
51.85 1.7634 59.0 (2,1,3)
54.01 1.6978 33.1 (1,-1,0)
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Energy Properties

Formation Energy/atom
-0.76502
eV/atom
Energy/atom
-14.68032
eV/atom
Energy above Hull
0.0146
eV/atom
Uncorrected Energy
-6.0095
eV/atom
Volume/atom
17.38
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.5221
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.004290
μB/ų

Elastic Properties

KVRH
92.708
GPa
GVRH
44.695
GPa
Young's Modulus E
115.521
GPa
Poisson Ratio ν
0.292
Pugh Ratio K/G
2.074
Vickers Hardness Est.
4.865
GPa
Ductility
Brittle
Anisotropy
0.276
Lame λ
62.911
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
3.1170
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.856%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4181
smaller = more stable mixing
VEC
5.143
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.939
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.552
Family
Se-rich Multi-Component
Matrix Element
Se · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2760
Homogeneous Poisson ν
0.2920
Debye Temperature
483.0
K
Sound Velocity
2,925.2
m/s
Homogeneity
0.2920

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7823
Reference Citation

The crystal structure and related material properties of V2NiSe4 were obtained from the Materials Project database (MP-ID: mp-7823, 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_V2NiSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69683584
_cell_length_b   6.69683584
_cell_length_c   6.19321991
_cell_angle_alpha   64.17364278
_cell_angle_beta   64.17364278
_cell_angle_gamma   29.37128425
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2NiSe4
_chemical_formula_sum   'V2 Ni1 Se4'
_cell_volume   121.63071359
_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  0.25474400  0.25474400  0.68740300  1.0
  V  V1  1  0.74525600  0.74525600  0.31259700  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se3  1  0.36061000  0.36061000  0.97786100  1.0
  Se  Se4  1  0.63939000  0.63939000  0.02213900  1.0
  Se  Se5  1  0.10484600  0.10484600  0.55345500  1.0
  Se  Se6  1  0.89515400  0.89515400  0.44654500  1.0
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