Basic Information
Formula
VCuO2
MP-ID
mp-997180
Elements
3
Sites
8
Density
5.2116
g/cm³
Volume
93.35
ų
Cell a
3.0499
Å
Cell b
3.0499
Å
Cell c
11.5882
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 30.87 | 2.8970 | 57.8 | (0,0,0,4) |
| 34.84 | 2.5752 | 100.0 | (1,0,-1,1) |
| 34.84 | 2.5752 | 50.0 | (1,-1,0,1) |
| 37.42 | 2.4033 | 86.4 | (1,0,-1,2) |
| 37.42 | 2.4033 | 43.2 | (1,-1,0,2) |
| 41.41 | 2.1803 | 17.2 | (1,0,-1,3) |
| 46.53 | 1.9518 | 4.5 | (1,0,-1,4) |
| 46.53 | 1.9518 | 2.2 | (1,-1,0,4) |
| 47.05 | 1.9314 | 4.4 | (0,0,0,6) |
| 52.53 | 1.7421 | 34.7 | (1,0,-1,5) |
| 59.27 | 1.5590 | 48.2 | (1,0,-1,6) |
| 60.74 | 1.5249 | 16.8 | (1,1,-2,0) |
| 60.74 | 1.5249 | 33.5 | (2,-1,-1,0) |
| 64.31 | 1.4485 | 8.5 | (0,0,0,8) |
| 66.68 | 1.4027 | 13.8 | (1,0,-1,7) |
| 66.68 | 1.4027 | 6.9 | (1,-1,0,7) |
| 69.68 | 1.3494 | 10.3 | (1,1,-2,4) |
| 69.68 | 1.3494 | 20.6 | (2,-1,-1,4) |
| 71.96 | 1.3121 | 9.4 | (2,0,-2,1) |
| 71.96 | 1.3121 | 4.7 | (2,-2,0,1) |
| 73.56 | 1.2876 | 10.3 | (2,0,-2,2) |
| 73.56 | 1.2876 | 5.2 | (2,-2,0,2) |
| 76.18 | 1.2496 | 2.3 | (2,0,-2,3) |
| 76.18 | 1.2496 | 1.1 | (2,-2,0,3) |
Energy Properties
Formation Energy/atom
-1.84699
eV/atom
Energy/atom
-7.61675
eV/atom
Energy above Hull
0.0449
eV/atom
Uncorrected Energy
-6.8482
eV/atom
Volume/atom
11.67
ų
c/a Ratio
3.7996
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0007
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.042860
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
B
Score
0.479
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997180
Reference Citation
The crystal structure and related material properties of VCuO2 were obtained from the Materials Project database (MP-ID: mp-997180, 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 3.04986116
_cell_length_b 3.04986116
_cell_length_c 11.58814700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998178
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCuO2
_chemical_formula_sum 'V2 Cu2 O4'
_cell_volume 93.34796306
_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 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.66666700 0.33333300 0.75000000 1.0
Cu Cu3 1 0.33333300 0.66666700 0.25000000 1.0
O O4 1 0.66666700 0.33333300 0.59055300 1.0
O O5 1 0.66666700 0.33333300 0.90944700 1.0
O O6 1 0.33333300 0.66666700 0.09055300 1.0
O O7 1 0.33333300 0.66666700 0.40944700 1.0
