Basic Information
Formula
VCuO2
MP-ID
mp-997181
Elements
3
Sites
4
Density
5.2612
g/cm³
Volume
46.23
ų
Cell a
6.0738
Å
Cell b
6.0738
Å
Cell c
6.0738
Å
α Angle
28.88
°
β Angle
28.88
°
γ Angle
28.88
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.74 | 2.9082 | 29.4 | (2,2,2) |
| 34.57 | 2.5946 | 14.0 | (1,0,0) |
| 35.74 | 2.5126 | 100.0 | (1,1,0) |
| 40.10 | 2.2484 | 24.3 | (2,1,1) |
| 40.10 | 2.2484 | 12.1 | (1,1,2) |
| 46.86 | 1.9388 | 2.2 | (3,3,3) |
| 54.73 | 1.6773 | 30.7 | (3,3,2) |
| 61.18 | 1.5148 | 24.8 | (1,0,-1) |
| 64.03 | 1.4541 | 4.4 | (4,4,4) |
| 64.09 | 1.4530 | 13.7 | (4,3,3) |
| 64.09 | 1.4530 | 6.8 | (3,3,4) |
| 70.03 | 1.3435 | 5.1 | (3,1,2) |
| 70.03 | 1.3435 | 10.2 | (3,2,1) |
| 72.22 | 1.3082 | 1.1 | (1,1,-1) |
| 72.92 | 1.2973 | 10.2 | (2,0,0) |
| 75.71 | 1.2563 | 5.4 | (2,2,0) |
| 80.46 | 1.1937 | 1.3 | (4,3,2) |
| 86.44 | 1.1258 | 3.6 | (5,5,4) |
| 86.59 | 1.1242 | 4.7 | (4,2,2) |
| 86.59 | 1.1242 | 2.4 | (2,2,4) |
Energy Properties
Formation Energy/atom
-1.73776
eV/atom
Energy/atom
-7.50752
eV/atom
Energy above Hull
0.1541
eV/atom
Uncorrected Energy
-6.7390
eV/atom
Volume/atom
11.56
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0003
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.043260
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.406
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997181
Reference Citation
The crystal structure and related material properties of VCuO2 were obtained from the Materials Project database (MP-ID: mp-997181, 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_VCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07374798
_cell_length_b 6.07374798
_cell_length_c 6.07374779
_cell_angle_alpha 28.88431613
_cell_angle_beta 28.88431613
_cell_angle_gamma 28.88431745
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCuO2
_chemical_formula_sum 'V1 Cu1 O2'
_cell_volume 46.23410740
_cell_formula_units_Z 1
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 0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.39396900 0.39396900 0.39396900 1.0
O O3 1 0.60603100 0.60603100 0.60603100 1.0
