VH

Traditional Materials TRA

MP-ID: mp-1017530 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MP-ID

mp-1017530

Elements

Sites

Density

5.3933

g/cm³

Volume

31.99

Å³

Cell a

2.7356

Cell b

2.7356

Cell c

4.9360

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
36.40	2.4680	36.7	(0,0,0,2)
37.98	2.3691	100.0	(1,0,-1,0)
53.62	1.7091	23.3	(1,-1,0,2)
53.62	1.7091	46.7	(1,0,-1,2)
68.61	1.3678	15.6	(2,-1,-1,0)
77.33	1.2340	3.6	(0,0,0,4)
80.24	1.1963	18.4	(2,-1,-1,2)
81.21	1.1845	3.0	(2,-2,0,0)
81.21	1.1845	6.0	(2,0,-2,0)
89.56	1.0944	4.7	(1,-1,0,4)
89.56	1.0944	9.4	(1,0,-1,4)

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Energy Properties

Formation Energy/atom

0.08630

eV/atom

Energy/atom

-8.68604

eV/atom

Energy above Hull

0.2851

eV/atom

Uncorrected Energy

-6.1242

eV/atom

Volume/atom

8.00

Å³

c/a Ratio

1.8044

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

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

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.519

Family

Binary Alloy

Matrix Element

V · 0.500

Related Tasks

Related computation task IDs (5)

aaaddmpq aaadnpcc aaadumfq aaaetrqm aaafcmxu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017530

Reference Citation

The crystal structure and related material properties of VH were obtained from the Materials Project database (MP-ID: mp-1017530, 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_VH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73558020
_cell_length_b   2.73558020
_cell_length_c   4.93596800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000473
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VH
_chemical_formula_sum   'V2 H2'
_cell_volume   31.98908725
_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  0.00000000  0.00000000  0.50000000  1.0
  V  V1  1  0.00000000  0.00000000  0.00000000  1.0
  H  H2  1  0.33333300  0.66666700  0.25000000  1.0
  H  H3  1  0.66666700  0.33333300  0.75000000  1.0

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