VO2

Traditional Materials TRA

MP-ID: mp-634430 · Space group: I4_1/a (#88)

Materials Project API

Basic Information

Formula

VO2

MP-ID

mp-634430

Elements

Sites

Density

3.7250

g/cm³

Volume

147.89

Å³

Cell a

5.9252

Cell b

5.9252

Cell c

5.8981

α Angle

60.81

β Angle

60.81

γ Angle

91.63

Space Group

I4_1/a

Point Group

4/m

Crystal System

Tetragonal

Bravais Lattice

Stability

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
18.30	4.8473	98.4	(1,0,0)
18.31	4.8447	100.0	(1,0,1)
35.14	2.5537	9.8	(2,-1,0)
35.15	2.5533	9.5	(2,-1,1)
35.35	2.5389	8.8	(1,0,-1)
35.37	2.5378	11.4	(1,0,2)
35.90	2.5017	11.9	(2,1,1)
35.91	2.5007	9.1	(2,1,2)
37.09	2.4236	6.1	(2,0,0)
37.11	2.4224	6.1	(2,0,2)
42.55	2.1244	33.2	(2,-2,0)
42.92	2.1071	32.6	(0,0,2)
43.84	2.0649	30.9	(2,2,2)
46.85	1.9392	1.8	(2,-1,-1)
46.86	1.9387	2.8	(2,-1,2)
47.28	1.9225	2.8	(3,0,1)
47.29	1.9220	2.1	(3,0,2)
47.44	1.9165	2.6	(2,1,0)
47.48	1.9151	2.6	(2,1,3)
56.33	1.6332	5.3	(3,-2,0)
56.34	1.6331	5.5	(3,-2,1)
56.77	1.6215	4.7	(1,0,-2)
56.79	1.6211	5.5	(1,0,3)
57.90	1.5926	4.9	(3,2,2)

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Energy Properties

Formation Energy/atom

-2.10256

eV/atom

Energy/atom

-8.42917

eV/atom

Energy above Hull

0.4199

eV/atom

Uncorrected Energy

-7.4045

eV/atom

Volume/atom

12.32

Å³

c/a Ratio

0.9954

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2879

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

Binary Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (4)

aaadecgo aaadmhlv aaadvcqw aaaeplio

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-634430

Reference Citation

The crystal structure and related material properties of VO2 were obtained from the Materials Project database (MP-ID: mp-634430, 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_VO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92524225
_cell_length_b   5.92524225
_cell_length_c   5.89812374
_cell_angle_alpha   60.81423272
_cell_angle_beta   60.81423272
_cell_angle_gamma   91.62732700
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VO2
_chemical_formula_sum   'V4 O8'
_cell_volume   147.89458529
_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  0.50000000  0.50000000  0.50000000  1.0
  V  V1  1  0.50000000  0.00000000  0.50000000  1.0
  V  V2  1  0.00000000  0.50000000  0.00000000  1.0
  V  V3  1  0.50000000  0.50000000  0.00000000  1.0
  O  O4  1  0.26153100  0.29981600  0.97477000  1.0
  O  O5  1  0.27760700  0.74271300  0.95857000  1.0
  O  O6  1  0.25728700  0.72239300  0.54143000  1.0
  O  O7  1  0.70018400  0.73846900  0.52523000  1.0
  O  O8  1  0.72239300  0.25728700  0.04143000  1.0
  O  O9  1  0.73846900  0.70018400  0.02523000  1.0
  O  O10  1  0.29981600  0.26153100  0.47477000  1.0
  O  O11  1  0.74271300  0.27760700  0.45857000  1.0

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