V3PH

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200789 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

V3PH

MP-ID

mp-3200789

Elements

Sites

Density

5.8482

g/cm³

Volume

104.95

Å³

Cell a

4.7002

Cell b

4.7002

Cell c

7.5358

α Angle

90.00

β Angle

90.00

γ Angle

140.92

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
20.05	4.4295	3.2	(1,-1,0)
30.16	2.9630	1.8	(1,0,0)
30.16	2.9630	1.8	(0,1,0)
31.16	2.8700	9.8	(1,-1,2)
32.47	2.7575	3.8	(1,0,1)
38.66	2.3291	99.0	(1,0,2)
38.66	2.3291	99.0	(0,1,2)
40.74	2.2147	11.1	(2,-2,0)
41.32	2.1850	100.0	(1,-1,3)
41.97	2.1525	49.7	(2,-1,0)
41.97	2.1525	49.7	(1,-2,0)
42.55	2.1249	34.6	(2,-2,1)
43.74	2.0697	53.5	(2,-1,1)
43.74	2.0697	53.5	(1,-2,1)
47.45	1.9161	65.3	(1,0,3)
47.63	1.9093	68.9	(2,-2,2)
48.31	1.8840	30.2	(0,0,4)
48.72	1.8690	12.2	(2,-1,2)
48.72	1.8690	12.2	(1,-2,2)
55.30	1.6612	1.8	(2,-2,3)
56.28	1.6345	3.5	(2,-1,3)
56.28	1.6345	3.5	(1,-2,3)
58.01	1.5898	5.9	(1,0,4)
58.73	1.5720	44.3	(1,1,0)

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Energy Properties

Formation Energy/atom

-0.61836

eV/atom

Energy/atom

-11.56355

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.5636

eV/atom

Volume/atom

10.49

Å³

c/a Ratio

1.6033

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

1.4319

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.325%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2768

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.592

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.699

Family

Interstitial Alloy

Matrix Element

V · 0.600

Related Tasks

Related computation task IDs (1)

aaahacxh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200789

Reference Citation

The crystal structure and related material properties of V3PH were obtained from the Materials Project database (MP-ID: mp-3200789, 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_V3PH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.70014781
_cell_length_b   4.70014709
_cell_length_c   7.53581358
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.91989684
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3PH
_chemical_formula_sum   'V6 P2 H2'
_cell_volume   104.94787262
_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  0.94641445  0.05358555  0.25000000  1.0
  V  V1  1  0.05358555  0.94641445  0.75000000  1.0
  V  V2  1  0.64067856  0.35932144  0.44847205  1.0
  V  V3  1  0.35932144  0.64067856  0.55152795  1.0
  V  V4  1  0.64067856  0.35932144  0.05152795  1.0
  V  V5  1  0.35932144  0.64067856  0.94847205  1.0
  P  P6  1  0.24180786  0.75819214  0.25000000  1.0
  P  P7  1  0.75819214  0.24180786  0.75000000  1.0
  H  H8  1  0.00000000  0.00000000  0.50000000  1.0
  H  H9  1  0.00000000  0.00000000  0.00000000  1.0

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