Basic Information
Formula
Y2V2O7
MP-ID
mp-642787
Elements
3
Sites
22
Density
5.1923
g/cm³
Volume
250.53
ų
Cell a
7.0761
Å
Cell b
7.0761
Å
Cell c
7.0761
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.34 | 5.7776 | 1.6 | (0,1,0) |
| 15.34 | 5.7776 | 4.8 | (1,0,0) |
| 29.61 | 3.0173 | 2.2 | (2,1,0) |
| 30.96 | 2.8888 | 100.0 | (2,0,0) |
| 35.90 | 2.5018 | 21.3 | (2,2,0) |
| 39.24 | 2.2958 | 5.2 | (1,-2,0) |
| 39.24 | 2.2958 | 7.3 | (2,0,-1) |
| 47.19 | 1.9259 | 4.7 | (3,2,0) |
| 51.67 | 1.7690 | 51.5 | (2,0,-2) |
| 54.23 | 1.6915 | 1.5 | (3,1,-1) |
| 54.23 | 1.6915 | 1.1 | (3,-1,1) |
| 61.46 | 1.5086 | 25.4 | (4,2,0) |
| 61.46 | 1.5086 | 12.7 | (2,-2,-2) |
| 64.52 | 1.4444 | 1.9 | (0,4,0) |
| 64.52 | 1.4444 | 5.7 | (4,0,0) |
| 66.76 | 1.4013 | 1.1 | (3,0,-2) |
| 72.56 | 1.3028 | 1.0 | (4,0,-1) |
| 76.09 | 1.2509 | 2.2 | (4,4,0) |
| 76.09 | 1.2509 | 4.4 | (4,0,4) |
| 78.19 | 1.2226 | 1.9 | (3,-2,-2) |
| 84.38 | 1.1479 | 8.7 | (2,0,-4) |
| 84.38 | 1.1479 | 6.2 | (4,0,-2) |
| 87.11 | 1.1188 | 1.8 | (2,4,-2) |
| 87.11 | 1.1188 | 9.2 | (4,2,-2) |
Energy Properties
Formation Energy/atom
-3.20922
eV/atom
Energy/atom
-9.19301
eV/atom
Energy above Hull
0.0120
eV/atom
Uncorrected Energy
-13.3109
eV/atom
Volume/atom
11.39
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
4.0000
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.015970
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
B
Score
0.593
Family
O-rich Multi-Component
Matrix Element
O · 0.636
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-642787
Reference Citation
The crystal structure and related material properties of Y2V2O7 were obtained from the Materials Project database (MP-ID: mp-642787, 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_Y2V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07607181
_cell_length_b 7.07607235
_cell_length_c 7.07607163
_cell_angle_alpha 60.00000343
_cell_angle_beta 60.00000088
_cell_angle_gamma 59.99999771
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2V2O7
_chemical_formula_sum 'Y4 V4 O14'
_cell_volume 250.53114650
_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
Y Y0 1 0.50000000 -0.00000000 0.00000000 1.0
Y Y1 1 -0.00000000 -0.00000000 0.00000000 1.0
Y Y2 1 -0.00000000 -0.00000000 0.50000000 1.0
Y Y3 1 -0.00000000 0.50000000 0.00000000 1.0
V V4 1 0.50000000 0.50000000 0.50000000 1.0
V V5 1 0.50000000 0.50000000 0.00000000 1.0
V V6 1 -0.00000000 0.50000000 0.50000000 1.0
V V7 1 0.50000000 -0.00000000 0.50000000 1.0
O O8 1 0.58002402 0.16997598 0.58002402 1.0
O O9 1 0.16997598 0.16997598 0.58002402 1.0
O O10 1 0.58002402 0.16997598 0.16997598 1.0
O O11 1 0.16997598 0.58002402 0.16997598 1.0
O O12 1 0.41997598 0.83002402 0.83002402 1.0
O O13 1 0.83002402 0.83002402 0.41997598 1.0
O O14 1 0.83002402 0.41997598 0.41997598 1.0
O O15 1 0.12500000 0.12500000 0.12500000 1.0
O O16 1 0.41997598 0.41997598 0.83002402 1.0
O O17 1 0.58002402 0.58002402 0.16997598 1.0
O O18 1 0.16997598 0.58002402 0.58002402 1.0
O O19 1 0.87500000 0.87500000 0.87500000 1.0
O O20 1 0.41997598 0.83002402 0.41997598 1.0
O O21 1 0.83002402 0.41997598 0.83002402 1.0
