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V2FeTe4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025378 · Space group: C2/m (#12)

Basic Information

Formula
V2FeTe4
MP-ID
mp-1025378
Elements
3
Sites
7
Density
6.9151
g/cm³
Volume
160.44
ų
Cell a
7.1576
Å
Cell b
7.1576
Å
Cell c
6.8244
Å
α Angle
61.77
°
β Angle
61.77
°
γ Angle
31.81
°
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
14.91 5.9418 1.7 (0,0,1)
14.97 5.9194 2.2 (1,1,1)
23.87 3.7281 6.9 (1,0,0)
25.79 3.4547 1.1 (1,1,-1)
26.12 3.4122 2.2 (1,1,2)
26.20 3.4009 6.4 (1,0,1)
29.81 2.9967 21.7 (2,2,0)
30.08 2.9709 50.2 (0,0,2)
30.19 2.9606 61.9 (1,0,-1)
30.20 2.9597 36.3 (2,2,2)
30.24 2.9551 100.0 (2,1,1)
31.97 2.7992 9.4 (2,1,0)
35.65 2.5188 5.1 (1,0,2)
39.80 2.2649 10.2 (2,2,-1)
39.95 2.2565 11.0 (1,1,-2)
40.06 2.2508 38.3 (2,1,-1)
40.14 2.2467 16.6 (3,3,2)
40.15 2.2459 28.1 (3,2,1)
40.32 2.2367 3.3 (1,1,3)
41.67 2.1674 3.4 (1,0,-2)
41.80 2.1609 3.4 (3,2,2)
46.00 1.9731 2.8 (3,3,3)
46.13 1.9678 54.2 (2,1,3)
46.29 1.9613 29.7 (1,-1,0)
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Energy Properties

Formation Energy/atom
-0.44673
eV/atom
Energy/atom
-6.04830
eV/atom
Energy above Hull
0.0808
eV/atom
Uncorrected Energy
-5.8072
eV/atom
Volume/atom
22.92
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
6.2542
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.038980
μB/ų

Elastic Properties

KVRH
49.149
GPa
GVRH
32.385
GPa
Young's Modulus E
79.659
GPa
Poisson Ratio ν
0.230
Pugh Ratio K/G
1.518
Vickers Hardness Est.
6.389
GPa
Ductility
Ductile
Anisotropy
0.648
Lame λ
27.559
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 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
9.0061
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.631%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2089
smaller = more stable mixing
VEC
4.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.143
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.482
Family
Te-rich Multi-Component
Matrix Element
Te · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6480
Homogeneous Poisson ν
0.2300
Debye Temperature
406.4
K
Sound Velocity
2,397.0
m/s
Homogeneity
0.2300

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025378
Reference Citation

The crystal structure and related material properties of V2FeTe4 were obtained from the Materials Project database (MP-ID: mp-1025378, 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_V2FeTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15760828
_cell_length_b   7.15760828
_cell_length_c   6.82437748
_cell_angle_alpha   61.76758657
_cell_angle_beta   61.76758657
_cell_angle_gamma   31.80727843
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2FeTe4
_chemical_formula_sum   'V2 Fe1 Te4'
_cell_volume   160.44018767
_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  0.24903800  0.24903800  0.79373100  1.0
  V  V1  1  0.75096200  0.75096200  0.20626900  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te3  1  0.10777600  0.10777600  0.23234100  1.0
  Te  Te4  1  0.89222400  0.89222400  0.76765900  1.0
  Te  Te5  1  0.36423900  0.36423900  0.30234300  1.0
  Te  Te6  1  0.63576100  0.63576100  0.69765700  1.0
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