HfVGe

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018726 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

HfVGe

MP-ID

mp-1018726

Elements

Sites

Density

10.2183

g/cm³

Volume

98.18

Å³

Cell a

3.6805

Cell b

3.6805

Cell c

7.2477

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.21	7.2477	34.1	(0,0,1)
24.57	3.6239	5.7	(0,0,2)
27.17	3.2816	21.1	(1,0,1)
34.46	2.6025	68.2	(1,1,0)
34.74	2.5822	100.0	(1,0,2)
36.69	2.4494	76.2	(1,1,1)
37.22	2.4159	27.6	(0,0,3)
42.78	2.1139	43.8	(1,1,2)
44.88	2.0197	44.2	(1,0,3)
49.53	1.8402	54.5	(2,0,0)
51.22	1.7836	4.8	(2,0,1)
51.62	1.7706	11.5	(1,1,3)
56.05	1.6408	2.7	(2,0,2)
56.62	1.6256	2.8	(1,0,4)
57.41	1.6051	5.8	(2,1,1)
61.92	1.4986	38.2	(2,1,2)
62.45	1.4870	11.8	(1,1,4)
63.55	1.4639	22.5	(2,0,3)
64.26	1.4495	1.7	(0,0,5)
69.05	1.3603	24.3	(2,1,3)
69.72	1.3487	25.0	(1,0,5)
72.66	1.3012	17.1	(2,2,0)
74.02	1.2808	1.8	(2,2,1)
78.02	1.2247	1.1	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.61904

eV/atom

Energy/atom

-8.50708

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.0687

eV/atom

Volume/atom

16.36

Å³

c/a Ratio

1.9692

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

156.878

GPa

G_VRH

76.649

GPa

Young's Modulus E

197.742

GPa

Poisson Ratio ν

0.290

Pugh Ratio K/G

2.047

Vickers Hardness Est.

7.953

GPa

Ductility

Brittle

Anisotropy

3.048

Lame λ

105.779

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.333

Element Family

5d-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

1.2221

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.323%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2901

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.700

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.0480

Homogeneous Poisson ν

0.2900

Debye Temperature

358.2

Sound Velocity

3,055.3

m/s

Homogeneity

0.2900

Related Tasks

Related computation task IDs (5)

aaadomfk aaadwejp aaaelujm aaaesnyj aaafbixm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018726

Reference Citation

The crystal structure and related material properties of HfVGe were obtained from the Materials Project database (MP-ID: mp-1018726, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_HfVGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68047480
_cell_length_b   3.68047480
_cell_length_c   7.24772331
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfVGe
_chemical_formula_sum   'Hf2 V2 Ge2'
_cell_volume   98.17689716
_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
  Hf  Hf0  1  0.75000000  0.75000000  0.36176613  1.0
  Hf  Hf1  1  0.25000000  0.25000000  0.63823387  1.0
  V  V2  1  0.75000000  0.25000000  0.00000000  1.0
  V  V3  1  0.25000000  0.75000000  0.00000000  1.0
  Ge  Ge4  1  0.75000000  0.75000000  0.75053717  1.0
  Ge  Ge5  1  0.25000000  0.25000000  0.24946283  1.0

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