Basic Information
Formula
Lu2V2O7
MP-ID
mp-642783
Elements
3
Sites
22
Density
7.4377
g/cm³
Volume
251.75
ų
Cell a
7.0876
Å
Cell b
7.0876
Å
Cell c
7.0876
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.31 | 5.7870 | 29.1 | (1,1,1) |
| 29.56 | 3.0222 | 30.0 | (2,2,1) |
| 30.90 | 2.8935 | 100.0 | (2,2,2) |
| 35.84 | 2.5058 | 27.6 | (2,2,0) |
| 39.18 | 2.2995 | 10.3 | (3,2,2) |
| 47.11 | 1.9290 | 11.7 | (3,3,3) |
| 51.58 | 1.7719 | 52.8 | (4,2,2) |
| 54.13 | 1.6943 | 8.3 | (4,3,2) |
| 60.58 | 1.5285 | 4.1 | (4,4,3) |
| 61.35 | 1.5111 | 41.3 | (4,4,2) |
| 64.40 | 1.4467 | 7.6 | (4,4,4) |
| 66.63 | 1.4036 | 4.7 | (5,3,3) |
| 72.42 | 1.3049 | 7.3 | (5,4,4) |
| 75.95 | 1.2529 | 7.7 | (4,4,0) |
| 78.03 | 1.2245 | 1.7 | (5,5,3) |
| 83.53 | 1.1574 | 4.1 | (6,4,3) |
| 84.21 | 1.1498 | 16.9 | (6,4,4) |
| 86.93 | 1.1206 | 10.8 | (6,4,2) |
| 88.97 | 1.1002 | 3.6 | (6,5,4) |
Energy Properties
Formation Energy/atom
-2.66655
eV/atom
Energy/atom
-8.28900
eV/atom
Energy above Hull
0.5984
eV/atom
Uncorrected Energy
-7.5427
eV/atom
Volume/atom
11.44
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
3.9988
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.015880
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.636
Element Family
N/A
Solute Fraction
0.364
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.361
Family
O-rich Multi-Component
Matrix Element
O · 0.636
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-642783
Reference Citation
The crystal structure and related material properties of Lu2V2O7 were obtained from the Materials Project database (MP-ID: mp-642783, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Lu2V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08756178
_cell_length_b 7.08756178
_cell_length_c 7.08756178
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2V2O7
_chemical_formula_sum 'Lu4 V4 O14'
_cell_volume 251.75353394
_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
Lu Lu0 1 0.62500000 0.12500000 0.62500000 1.0
Lu Lu1 1 0.62500000 0.62500000 0.62500000 1.0
Lu Lu2 1 0.12500000 0.62500000 0.62500000 1.0
Lu Lu3 1 0.62500000 0.62500000 0.12500000 1.0
V V4 1 0.12500000 0.62500000 0.12500000 1.0
V V5 1 0.62500000 0.12500000 0.12500000 1.0
V V6 1 0.12500000 0.12500000 0.62500000 1.0
V V7 1 0.12500000 0.12500000 0.12500000 1.0
O O8 1 0.24717300 0.75282700 0.24717300 1.0
O O9 1 0.00282700 0.49717300 0.00282700 1.0
O O10 1 0.24717300 0.75282700 0.75282700 1.0
O O11 1 0.00282700 0.49717300 0.49717300 1.0
O O12 1 0.75282700 0.24717300 0.75282700 1.0
O O13 1 0.75282700 0.24717300 0.24717300 1.0
O O14 1 0.00282700 0.00282700 0.49717300 1.0
O O15 1 0.25000000 0.25000000 0.25000000 1.0
O O16 1 0.75282700 0.75282700 0.24717300 1.0
O O17 1 0.49717300 0.49717300 0.00282700 1.0
O O18 1 0.49717300 0.00282700 0.00282700 1.0
O O19 1 0.00000000 0.00000000 0.00000000 1.0
O O20 1 0.24717300 0.24717300 0.75282700 1.0
O O21 1 0.49717300 0.00282700 0.49717300 1.0
