V2HN

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203154 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

V2HN

MP-ID

mp-3203154

Elements

Sites

Density

6.0214

g/cm³

Volume

32.24

Å³

Cell a

5.0102

Cell b

5.0102

Cell c

5.0102

α Angle

32.47

β Angle

32.47

γ Angle

32.47

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.71	4.7418	6.8	(1,1,1)
37.60	2.3919	1.2	(0,0,1)
37.60	2.3919	2.4	(1,0,0)
37.95	2.3709	55.0	(2,2,2)
39.23	2.2965	50.0	(1,1,0)
39.23	2.2965	100.0	(1,0,1)
45.24	2.0044	56.4	(1,1,2)
45.24	2.0044	56.4	(2,1,1)
45.24	2.0044	56.4	(1,2,1)
49.36	1.8462	1.2	(2,1,2)
65.03	1.4343	16.4	(2,3,3)
65.03	1.4343	16.4	(3,2,3)
65.03	1.4343	16.4	(3,3,2)
66.78	1.4009	30.0	(1,0,-1)
66.78	1.4009	15.0	(1,-1,0)
77.83	1.2272	6.0	(3,3,4)
77.83	1.2272	6.0	(4,3,3)
77.83	1.2272	6.0	(3,4,3)
79.46	1.2061	11.2	(2,1,3)
79.46	1.2061	11.2	(3,2,1)
79.46	1.2061	11.2	(3,1,2)
80.27	1.1960	5.5	(0,0,2)
80.27	1.1960	5.5	(2,0,0)
80.27	1.1960	5.5	(0,2,0)

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Energy Properties

Formation Energy/atom

-0.85056

eV/atom

Energy/atom

-11.04131

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.0413

eV/atom

Volume/atom

8.06

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.1600

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.531%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5773

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-60.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Interstitial Alloy

Matrix Element

V · 0.500

Related Tasks

Related computation task IDs (1)

aaahagkg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203154

Reference Citation

The crystal structure and related material properties of V2HN were obtained from the Materials Project database (MP-ID: mp-3203154, 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

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Raw CIF Data

# generated using pymatgen
data_V2HN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01015787
_cell_length_b   5.01015782
_cell_length_c   5.01015915
_cell_angle_alpha   32.47432347
_cell_angle_beta   32.47432597
_cell_angle_gamma   32.47431244
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2HN
_chemical_formula_sum   'V2 H1 N1'
_cell_volume   32.23717179
_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
  V  V0  1  0.25075198  0.25075198  0.25075198  1.0
  V  V1  1  0.74924802  0.74924802  0.74924802  1.0
  H  H2  1  0.00000000  0.00000000  0.00000000  1.0
  N  N3  1  0.50000000  0.50000000  0.50000000  1.0

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