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ZrVGe

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10311 · Space group: I4/mmm (#139)

Basic Information

Formula
ZrVGe
MP-ID
mp-10311
Elements
3
Sites
6
Density
7.0399
g/cm³
Volume
101.33
ų
Cell a
3.7350
Å
Cell b
3.7350
Å
Cell c
7.7292
Å
α Angle
103.98
°
β Angle
103.98
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
24.51 3.6320 12.0 (0,0,2)
24.61 3.6174 1.1 (1,0,0)
24.61 3.6174 1.1 (0,1,-1)
30.22 2.9575 3.8 (1,0,1)
30.22 2.9575 11.5 (1,0,-2)
33.94 2.6411 57.1 (1,-1,0)
36.19 2.4821 79.1 (1,-1,1)
37.13 2.4213 31.9 (0,0,3)
39.29 2.2934 38.4 (1,0,2)
39.29 2.2934 38.4 (0,1,-3)
42.31 2.1360 100.0 (1,-1,2)
48.76 1.8675 34.0 (2,0,-1)
48.76 1.8675 34.0 (0,2,-1)
50.24 1.8160 1.4 (0,0,4)
50.29 1.8142 1.5 (1,0,3)
50.29 1.8142 4.4 (1,0,-4)
51.18 1.7848 2.3 (1,-1,3)
51.18 1.7848 2.3 (1,1,-4)
55.31 1.6608 1.4 (2,0,1)
55.31 1.6608 1.4 (2,0,-3)
55.31 1.6608 2.8 (0,2,-3)
58.45 1.5791 1.1 (2,-1,1)
58.45 1.5791 1.1 (2,-1,-2)
58.45 1.5791 2.2 (1,-2,2)
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Energy Properties

Formation Energy/atom
-0.66272
eV/atom
Energy/atom
-8.08094
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.6454
eV/atom
Volume/atom
16.89
ų
c/a Ratio
2.0694

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
144.113
GPa
GVRH
72.062
GPa
Young's Modulus E
185.300
GPa
Poisson Ratio ν
0.286
Pugh Ratio K/G
2.000
Vickers Hardness Est.
7.855
GPa
Ductility
Brittle
Anisotropy
2.942
Lame λ
96.072
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.9256
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.625%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2782
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.165
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.595
Family
Zr-rich Multi-Component
Matrix Element
Zr · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.9420
Homogeneous Poisson ν
0.2860
Debye Temperature
413.8
K
Sound Velocity
3,567.3
m/s
Homogeneity
0.2860

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10311
Reference Citation

The crystal structure and related material properties of ZrVGe were obtained from the Materials Project database (MP-ID: mp-10311, 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_ZrVGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73501711
_cell_length_b   3.73501587
_cell_length_c   7.72917127
_cell_angle_alpha   103.98206477
_cell_angle_beta   103.98205851
_cell_angle_gamma   90.00000060
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrVGe
_chemical_formula_sum   'Zr2 V2 Ge2'
_cell_volume   101.33458277
_cell_formula_units_Z   2
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  0.67621589  0.67621589  0.35243177  1.0
  Zr  Zr1  1  0.32378411  0.32378411  0.64756823  1.0
  V  V2  1  0.00000000  0.50000000  0.00000000  1.0
  V  V3  1  0.50000000  0.00000000  0.00000000  1.0
  Ge  Ge4  1  0.12654853  0.12654853  0.25309506  1.0
  Ge  Ge5  1  0.87345147  0.87345147  0.74690494  1.0
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