V5GeP2H

High-Entropy Materials HEA

MP-ID: mp-3297005 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

V5GeP2H

MP-ID

mp-3297005

Elements

Sites

Density

6.2990

g/cm³

Volume

205.78

Å³

Cell a

7.0176

Cell b

7.0274

Cell c

4.8206

α Angle

90.00

β Angle

90.00

γ Angle

120.05

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
14.56	6.0831	30.3	(1,-1,0,0)
14.58	6.0746	2.1	(1,0,-1,0)
23.55	3.7781	6.1	(1,-1,0,1)
25.35	3.5137	2.0	(1,-2,1,0)
25.38	3.5088	2.7	(2,-1,-1,0)
29.37	3.0415	7.9	(2,-2,0,0)
31.51	2.8395	1.2	(1,-2,1,1)
34.88	2.5723	14.6	(2,-2,0,1)
37.31	2.4103	31.5	(0,0,0,2)
39.17	2.3001	17.3	(2,-3,1,0)
39.21	2.2978	6.0	(3,-2,-1,0)
39.23	2.2964	38.0	(3,-1,-2,0)
40.25	2.2408	6.0	(1,-1,0,2)
40.25	2.2404	27.4	(1,0,-1,2)
43.60	2.0759	75.9	(2,-3,1,1)
43.64	2.0742	82.0	(3,-2,-1,1)
43.66	2.0732	26.5	(3,-1,-2,1)
44.69	2.0277	42.6	(3,-3,0,0)
44.76	2.0249	36.0	(3,0,-3,0)
45.64	1.9876	29.5	(1,-2,1,2)
45.67	1.9867	100.0	(2,-1,-1,2)
48.17	1.8891	8.1	(2,-2,0,2)
48.20	1.8880	3.5	(2,0,-2,2)
48.72	1.8691	2.4	(3,-3,0,1)

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Energy Properties

Formation Energy/atom

-0.65928

eV/atom

Energy/atom

-12.41251

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.4125

eV/atom

Volume/atom

11.43

Å³

c/a Ratio

0.6869

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4307

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.556

Element Family

3d-TM

Solute Fraction

0.444

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

1.2782

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.921%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2626

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.609

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpfx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3297005

Reference Citation

The crystal structure and related material properties of V5GeP2H were obtained from the Materials Project database (MP-ID: mp-3297005, 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_V5GeP2H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01757701
_cell_length_b   7.02739611
_cell_length_c   4.82056924
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.04629925
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V5GeP2H
_chemical_formula_sum   'V10 Ge2 P4 H2'
_cell_volume   205.78218405
_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
  V  V0  1  0.74721197  0.74968004  0.25000000  1.0
  V  V1  1  0.74721197  0.99753093  0.75000000  1.0
  V  V2  1  0.00000000  0.23104301  0.25000000  1.0
  V  V3  1  1.00000000  0.76895699  0.75000000  1.0
  V  V4  1  0.25278803  0.25031996  0.75000000  1.0
  V  V5  1  0.25278803  0.00246907  0.25000000  1.0
  V  V6  1  0.35072130  0.67536115  0.50000000  1.0
  V  V7  1  0.64927870  0.32463885  0.00000000  1.0
  V  V8  1  0.64927870  0.32463885  0.50000000  1.0
  V  V9  1  0.35072130  0.67536115  0.00000000  1.0
  Ge  Ge10  1  1.00000000  0.60003849  0.25000000  1.0
  Ge  Ge11  1  0.00000000  0.39996151  0.75000000  1.0
  P  P12  1  0.61440271  0.60924536  0.75000000  1.0
  P  P13  1  0.61440271  0.00515735  0.25000000  1.0
  P  P14  1  0.38559729  0.39075464  0.25000000  1.0
  P  P15  1  0.38559729  0.99484265  0.75000000  1.0
  H  H16  1  0.00000000  0.00000000  0.00000000  1.0
  H  H17  1  0.00000000  0.00000000  0.50000000  1.0

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