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Zr4VTe8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203560 · Space group: C2/m (#12)

Basic Information

Formula
Zr4VTe8
MP-ID
mp-3203560
Elements
3
Sites
13
Density
6.3643
g/cm³
Volume
374.84
ų
Cell a
7.8463
Å
Cell b
7.8463
Å
Cell c
9.6390
Å
α Angle
53.30
°
β Angle
53.30
°
γ Angle
61.55
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
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
13.13 6.7415 12.1 (1,1,1)
14.36 6.1682 1.2 (1,0,1)
26.44 3.3707 12.5 (2,2,2)
28.89 3.0908 16.3 (2,0,0)
28.93 3.0868 49.4 (1,1,-1)
28.95 3.0841 100.0 (2,0,2)
29.05 3.0734 7.5 (1,1,3)
37.12 2.4221 19.0 (3,1,1)
37.12 2.4221 19.0 (1,3,1)
37.12 2.4218 10.1 (2,2,0)
37.22 2.4156 18.7 (3,1,3)
37.33 2.4089 19.5 (2,2,4)
40.13 2.2472 4.8 (3,3,3)
45.17 2.0072 19.2 (2,-2,0)
45.32 2.0011 19.1 (1,-1,-3)
45.32 2.0011 19.1 (1,-1,3)
48.16 1.8896 3.2 (3,3,1)
48.17 1.8890 16.6 (4,2,2)
48.30 1.8844 6.5 (4,2,4)
48.41 1.8804 7.9 (3,3,5)
53.10 1.7246 3.8 (4,0,2)
53.12 1.7243 3.9 (3,1,-1)
53.35 1.7173 1.8 (1,3,5)
53.35 1.7173 1.8 (3,1,5)
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Energy Properties

Formation Energy/atom
-1.01822
eV/atom
Energy/atom
-24.74334
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.7433
eV/atom
Volume/atom
28.83
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
2.1899
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.005840
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.615
Element Family
Metalloid-Nonmetal
Solute Fraction
0.385
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8587
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1396
J/mol·K
Ω Parameter
23.8943
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.635%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3533
smaller = more stable mixing
VEC
4.077
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.379
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7817
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.610
Family
Te-rich Multi-Component
Matrix Element
Te · 0.615

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3203560
Reference Citation

The crystal structure and related material properties of Zr4VTe8 were obtained from the Materials Project database (MP-ID: mp-3203560, 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_Zr4VTe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84632162
_cell_length_b   7.84632122
_cell_length_c   9.63896584
_cell_angle_alpha   53.29899967
_cell_angle_beta   53.29900248
_cell_angle_gamma   61.54558096
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4VTe8
_chemical_formula_sum   'Zr4 V1 Te8'
_cell_volume   374.84167833
_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
  Zr  Zr0  1  0.73764232  0.26235768  0.50000000  1.0
  Zr  Zr1  1  0.26235768  0.73764232  0.50000000  1.0
  Zr  Zr2  1  0.74571932  0.74571932  0.00884799  1.0
  Zr  Zr3  1  0.25428068  0.25428068  0.99115201  1.0
  V  V4  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te5  1  0.44946191  0.44946191  0.33177794  1.0
  Te  Te6  1  0.55053809  0.55053809  0.66822206  1.0
  Te  Te7  1  0.54757251  0.05052324  0.16857908  1.0
  Te  Te8  1  0.45242749  0.94947676  0.83142092  1.0
  Te  Te9  1  0.94947676  0.45242749  0.83142092  1.0
  Te  Te10  1  0.05052324  0.54757251  0.16857908  1.0
  Te  Te11  1  0.95568423  0.95568423  0.33320756  1.0
  Te  Te12  1  0.04431577  0.04431577  0.66679244  1.0
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