VB

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9973 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

MP-ID

mp-9973

Elements

Sites

Density

5.6990

g/cm³

Volume

35.99

Å³

Cell a

2.9595

Cell b

3.0347

Cell c

4.2846

α Angle

110.74

β Angle

90.00

γ Angle

90.00

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
22.19	4.0069	6.8	(0,0,1)
31.52	2.8380	23.1	(0,1,0)
31.52	2.8380	23.1	(0,1,-1)
37.79	2.3806	100.0	(1,0,1)
44.22	2.0484	63.0	(1,1,0)
44.22	2.0484	63.0	(1,1,-1)
45.22	2.0051	39.4	(0,1,1)
45.22	2.0051	39.4	(0,1,-2)
45.26	2.0034	28.0	(0,0,2)
55.34	1.6600	9.4	(1,1,1)
55.34	1.6600	9.4	(1,1,-2)
55.38	1.6591	19.3	(1,0,2)
61.07	1.5173	19.3	(0,2,-1)
62.80	1.4798	17.6	(2,0,0)
70.51	1.3356	4.0	(0,0,3)
71.97	1.3121	7.5	(2,1,0)
74.10	1.2795	11.6	(1,2,0)
74.10	1.2795	11.6	(1,2,-2)
74.19	1.2782	11.8	(1,1,2)
74.19	1.2782	11.8	(1,1,-3)
78.58	1.2174	7.5	(1,0,3)
79.19	1.2096	4.6	(0,2,1)
79.19	1.2096	4.6	(0,2,-3)
80.70	1.1906	12.1	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.89981

eV/atom

Energy/atom

-11.61778

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.6178

eV/atom

Volume/atom

9.00

Å³

c/a Ratio

1.4477

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

268.991

GPa

G_VRH

231.992

GPa

Young's Modulus E

540.571

GPa

Poisson Ratio ν

0.165

Pugh Ratio K/G

1.159

Vickers Hardness Est.

37.704

GPa

Ductility

Ductile

Anisotropy

0.122

Lame λ

114.330

GPa

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

0.500

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.789

Family

Binary Alloy

Matrix Element

V · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1220

Homogeneous Poisson ν

0.1650

Debye Temperature

1,004.4

Sound Velocity

7,018.2

m/s

Homogeneity

0.1650

Related Tasks

Related computation task IDs (5)

aaadmuks aaadsbex aaaeinaw aaaeumev aaafwwww

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9973

Reference Citation

The crystal structure and related material properties of VB were obtained from the Materials Project database (MP-ID: mp-9973, 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_VB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95952872
_cell_length_b   3.03465268
_cell_length_c   4.28454751
_cell_angle_alpha   110.74067888
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VB
_chemical_formula_sum   'V2 B2'
_cell_volume   35.98634054
_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  0.25000000  0.85210419  0.70420838  1.0
  V  V1  1  0.75000000  0.14789581  0.29579162  1.0
  B  B2  1  0.25000000  0.56267743  0.12535586  1.0
  B  B3  1  0.75000000  0.43732257  0.87464414  1.0

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