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Zr(VGa2)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025165 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr(VGa2)2
MP-ID
mp-1025165
Elements
3
Sites
7
Density
7.3332
g/cm³
Volume
106.88
ų
Cell a
5.1627
Å
Cell b
5.2312
Å
Cell c
5.2312
Å
α Angle
75.91
°
β Angle
60.43
°
γ Angle
60.43
°
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
19.51 4.5500 1.9 (0,1,0)
27.73 3.2173 2.1 (0,1,1)
34.75 2.5814 38.9 (2,1,1)
35.72 2.5136 100.0 (1,0,-1)
39.62 2.2750 91.9 (0,2,0)
40.16 2.2452 63.2 (2,1,0)
44.53 2.0348 7.0 (0,2,1)
45.03 2.0134 12.7 (2,0,0)
45.03 2.0134 38.0 (2,2,0)
45.81 1.9808 99.7 (1,-1,-1)
53.70 1.7068 8.4 (2,1,-1)
53.70 1.7068 8.4 (2,3,1)
54.39 1.6867 7.9 (1,0,-2)
54.39 1.6867 2.6 (1,3,1)
57.27 1.6087 14.4 (0,2,2)
57.69 1.5980 4.9 (2,0,-1)
57.69 1.5980 4.9 (2,3,0)
61.10 1.5167 7.5 (0,3,0)
62.14 1.4939 3.3 (1,-1,-2)
62.93 1.4770 9.2 (3,1,0)
62.93 1.4770 9.2 (3,3,1)
64.80 1.4388 5.2 (0,3,1)
70.11 1.3423 6.7 (3,0,0)
70.11 1.3423 13.4 (3,3,0)
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Energy Properties

Formation Energy/atom
-0.46878
eV/atom
Energy/atom
-14.28307
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.2831
eV/atom
Volume/atom
15.27
ų
c/a Ratio
1.0133

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
131.585
GPa
GVRH
88.202
GPa
Young's Modulus E
216.281
GPa
Poisson Ratio ν
0.226
Pugh Ratio K/G
1.492
Vickers Hardness Est.
14.214
GPa
Ductility
Ductile
Anisotropy
0.323
Lame λ
72.784
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.571
Element Family
PostTransition-Noble
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
1.8097
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.418%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1666
smaller = more stable mixing
VEC
3.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.833
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
0.562
Family
Ga-rich Multi-Component
Matrix Element
Ga · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3230
Homogeneous Poisson ν
0.2260
Debye Temperature
460.7
K
Sound Velocity
3,839.7
m/s
Homogeneity
0.2260

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025165
Reference Citation

The crystal structure and related material properties of Zr(VGa2)2 were obtained from the Materials Project database (MP-ID: mp-1025165, 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_Zr(VGa2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16269906
_cell_length_b   5.23123927
_cell_length_c   5.23123927
_cell_angle_alpha   75.90728038
_cell_angle_beta   60.43248207
_cell_angle_gamma   60.43248207
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(VGa2)2
_chemical_formula_sum   'Zr1 V2 Ga4'
_cell_volume   106.88078497
_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  0.00000000  -0.00000000  -0.00000000  1.0
  V  V1  1  0.25000000  0.50000000  0.50000000  1.0
  V  V2  1  0.75000000  0.50000000  0.50000000  1.0
  Ga  Ga3  1  0.30305839  -0.00000000  0.39388321  1.0
  Ga  Ga4  1  0.69694161  0.00000000  0.60611679  1.0
  Ga  Ga5  1  0.69694161  0.60611679  0.00000000  1.0
  Ga  Ga6  1  0.30305839  0.39388321  -0.00000000  1.0
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