V2O3
Traditional Materials TRAMP-ID: mp-796380 · Space group: P-1 (#2)
Basic Information
Formula
V2O3
MP-ID
mp-796380
Elements
2
Sites
40
Density
4.5376
g/cm³
Volume
438.79
ų
Cell a
8.2735
Å
Cell b
8.2880
Å
Cell c
8.2925
Å
α Angle
109.57
°
β Angle
109.19
°
γ Angle
109.45
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.07 | 6.7759 | 19.2 | (1,0,0) |
| 13.07 | 6.7720 | 18.1 | (0,1,0) |
| 13.11 | 6.7514 | 3.8 | (1,0,-1) |
| 22.71 | 3.9158 | 15.0 | (0,1,-2) |
| 22.72 | 3.9136 | 26.5 | (1,1,0) |
| 22.74 | 3.9097 | 6.2 | (1,-2,1) |
| 22.76 | 3.9075 | 5.8 | (0,2,-1) |
| 22.76 | 3.9066 | 8.8 | (1,0,-2) |
| 22.80 | 3.9006 | 6.3 | (2,0,-1) |
| 22.82 | 3.8972 | 6.0 | (2,-1,-1) |
| 26.31 | 3.3880 | 1.8 | (2,0,0) |
| 26.32 | 3.3866 | 2.3 | (0,2,-2) |
| 26.32 | 3.3860 | 1.4 | (0,2,0) |
| 26.40 | 3.3757 | 6.7 | (2,0,-2) |
| 29.44 | 3.0342 | 2.4 | (2,-1,1) |
| 29.45 | 3.0335 | 3.9 | (1,-2,2) |
| 29.51 | 3.0271 | 7.3 | (1,2,-1) |
| 29.52 | 3.0263 | 2.5 | (1,-2,-1) |
| 29.52 | 3.0259 | 6.1 | (2,1,-1) |
| 29.53 | 3.0251 | 20.3 | (1,2,-2) |
| 29.56 | 3.0216 | 25.9 | (2,1,-2) |
| 29.57 | 3.0207 | 2.8 | (2,-1,-2) |
| 32.31 | 2.7706 | 100.0 | (1,1,1) |
| 32.39 | 2.7641 | 52.8 | (1,1,-3) |
Energy Properties
Formation Energy/atom
0.37932
eV/atom
Energy/atom
-6.22302
eV/atom
Energy above Hull
2.9139
eV/atom
Uncorrected Energy
-5.4464
eV/atom
Volume/atom
10.97
ų
c/a Ratio
1.0023
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
27.9827
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.063770
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.467
Family
Binary Alloy
Matrix Element
O · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-796380
Reference Citation
The crystal structure and related material properties of V2O3 were obtained from the Materials Project database (MP-ID: mp-796380, 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_V2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27348800
_cell_length_b 8.28795305
_cell_length_c 8.29252977
_cell_angle_alpha 109.57152445
_cell_angle_beta 109.19302437
_cell_angle_gamma 109.45036825
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2O3
_chemical_formula_sum 'V16 O24'
_cell_volume 438.79132984
_cell_formula_units_Z 8
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 0.68533500 0.71804900 0.53237500 1.0
V V1 1 0.28394300 0.53588300 0.24973300 1.0
V V2 1 0.96983400 0.18426800 0.78163000 1.0
V V3 1 0.46984000 0.18666900 0.28109300 1.0
V V4 1 0.21944300 0.96875600 0.74846800 1.0
V V5 1 0.31406700 0.78156100 0.96761400 1.0
V V6 1 0.77998400 0.02927100 0.25178900 1.0
V V7 1 0.03039800 0.81373100 0.21755900 1.0
V V8 1 0.31390300 0.28015600 0.46834900 1.0
V V9 1 0.71612400 0.46548100 0.75009700 1.0
V V10 1 0.52995100 0.81391800 0.71873700 1.0
V V11 1 0.68497100 0.21984700 0.03137200 1.0
V V12 1 0.49771000 0.49838500 0.00088000 1.0
V V13 1 0.99979500 0.00192500 0.99947500 1.0
V V14 1 0.50005100 0.99901300 0.50027200 1.0
V V15 1 0.00204600 0.50103900 0.50002800 1.0
O O16 1 0.18406100 0.92030900 0.54441200 1.0
O O17 1 0.46645000 0.49998000 0.77169400 1.0
O O18 1 0.20887500 0.93966600 0.01287400 1.0
O O19 1 0.80671900 0.31600300 0.22772800 1.0
O O20 1 0.19510900 0.68386400 0.77215500 1.0
O O21 1 0.81865700 0.08137100 0.45456900 1.0
O O22 1 0.44662000 0.68439200 0.04469900 1.0
O O23 1 0.00007300 0.01151500 0.72702500 1.0
O O24 1 0.29703000 0.52084400 0.96630300 1.0
O O25 1 0.81641700 0.28234400 0.72831100 1.0
O O26 1 0.02211100 0.25289900 0.51209300 1.0
O O27 1 0.74347500 0.78856100 0.24258700 1.0
O O28 1 0.51703100 0.97209300 0.25712100 1.0
O O29 1 0.48633600 0.03116700 0.74122900 1.0
O O30 1 0.53630200 0.50250400 0.22693300 1.0
O O31 1 0.70056300 0.47788800 0.03450500 1.0
O O32 1 0.99721400 0.98510600 0.27459100 1.0
O O33 1 0.79123000 0.06275900 0.98603300 1.0
O O34 1 0.58002100 0.30336800 0.46651700 1.0
O O35 1 0.41925000 0.69408100 0.53465400 1.0
O O36 1 0.97953400 0.74888400 0.48757100 1.0
O O37 1 0.18363900 0.71855400 0.27262600 1.0
O O38 1 0.25382600 0.20837500 0.75858600 1.0
O O39 1 0.55205800 0.31551800 0.95571100 1.0
