V2H

传统材料 TRA 弹性数据 ELA

MP-ID: mp-642659 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

V2H

MP-ID

mp-642659

Elements

Sites

Density

5.9837

g/cm³

Volume

114.21

Å³

Cell a

5.3148

Cell b

5.3148

Cell c

5.3148

α Angle

113.21

β Angle

113.21

γ Angle

102.24

Space Group

I4_1/amd

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 13)

2θ	d (Å)	I	hkl
20.19	4.3992	1.4	(1,0,0)
41.03	2.1996	100.0	(2,0,0)
43.53	2.0790	3.0	(2,1,-1)
43.76	2.0687	45.4	(0,0,2)
54.12	1.6947	2.6	(2,1,0)
55.05	1.6681	8.6	(2,2,-2)
63.61	1.4628	13.1	(2,-2,2)
72.04	1.3109	1.3	(2,1,1)
72.67	1.3011	1.2	(3,2,-2)
72.84	1.2985	13.5	(2,2,0)
78.53	1.2180	24.9	(2,0,2)
80.85	1.1888	1.9	(3,2,-1)
89.01	1.0998	7.8	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.17065

eV/atom

Energy/atom

-10.71540

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.7154

eV/atom

Volume/atom

9.52

Å³

c/a Ratio

1.0000

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

191.732

GPa

G_VRH

57.721

GPa

Young's Modulus E

157.371

GPa

Poisson Ratio ν

0.363

Pugh Ratio K/G

3.322

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

1.668

Lame λ

153.251

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.788

Family

Binary Alloy

Matrix Element

V · 0.667

Related Tasks

Related computation task IDs (5)

aaadncxq aaadreik aaaemqtr aaaeucia aaafcpgl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642659

Reference Citation

The crystal structure and related material properties of V2H were obtained from the Materials Project database (MP-ID: mp-642659, 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_V2H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31484344
_cell_length_b   5.31484344
_cell_length_c   5.31484344
_cell_angle_alpha   113.20531361
_cell_angle_beta   113.20531361
_cell_angle_gamma   102.23639982
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2H
_chemical_formula_sum   'V8 H4'
_cell_volume   114.21355889
_cell_formula_units_Z   4
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  0.73147779  0.73345181  0.50197301  1.0
  V  V1  1  0.73345181  0.73147779  0.00197201  1.0
  V  V2  1  0.22950778  0.73147779  0.49802799  1.0
  V  V3  1  0.73147779  0.22950778  0.99802699  1.0
  V  V4  1  0.26852221  0.26654819  0.49802799  1.0
  V  V5  1  0.26654819  0.26852221  0.99802699  1.0
  V  V6  1  0.77049222  0.26852221  0.50197301  1.0
  V  V7  1  0.26852221  0.77049222  0.00197201  1.0
  H  H8  1  0.00000000  0.50000000  0.00000000  1.0
  H  H9  1  0.50000000  -0.00000000  0.50000000  1.0
  H  H10  1  0.00000000  -0.00000000  0.00000000  1.0
  H  H11  1  0.00000000  -0.00000000  0.50000000  1.0

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