Basic Information
Formula
NaV2O4
MP-ID
mp-642750
Elements
3
Sites
28
Density
4.4803
g/cm³
Volume
280.00
ų
Cell a
2.8733
Å
Cell b
9.1573
Å
Cell c
10.6420
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 16.66 | 5.3210 | 20.1 | (0,0,2) |
| 19.29 | 4.6007 | 34.2 | (0,1,2) |
| 19.29 | 4.6006 | 34.2 | (0,1,-2) |
| 19.39 | 4.5786 | 100.0 | (0,2,0) |
| 25.67 | 3.4707 | 5.5 | (0,2,2) |
| 25.67 | 3.4706 | 5.5 | (0,2,-2) |
| 26.95 | 3.3078 | 2.1 | (0,1,3) |
| 26.96 | 3.3078 | 2.1 | (0,1,-3) |
| 30.47 | 2.9341 | 3.7 | (0,3,1) |
| 30.47 | 2.9341 | 3.7 | (0,3,-1) |
| 31.91 | 2.8042 | 1.4 | (0,2,3) |
| 31.91 | 2.8042 | 1.4 | (0,2,-3) |
| 32.27 | 2.7740 | 2.7 | (1,0,-1) |
| 32.27 | 2.7740 | 2.7 | (1,0,1) |
| 33.69 | 2.6605 | 95.7 | (0,0,4) |
| 33.76 | 2.6548 | 1.1 | (1,1,1) |
| 33.76 | 2.6548 | 1.1 | (1,-1,-1) |
| 33.76 | 2.6548 | 1.1 | (1,1,-1) |
| 33.76 | 2.6548 | 1.1 | (1,-1,1) |
| 33.86 | 2.6477 | 76.9 | (0,3,2) |
| 33.86 | 2.6477 | 76.8 | (0,3,-2) |
| 36.88 | 2.4371 | 32.4 | (1,1,2) |
| 36.88 | 2.4371 | 32.4 | (1,-1,-2) |
| 36.88 | 2.4370 | 32.4 | (1,1,-2) |
Energy Properties
Formation Energy/atom
-2.41837
eV/atom
Energy/atom
-8.03285
eV/atom
Energy above Hull
0.0210
eV/atom
Uncorrected Energy
-10.5174
eV/atom
Volume/atom
10.00
ų
c/a Ratio
3.7038
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.0000
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.042860
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.521
Family
O-rich Multi-Component
Matrix Element
O · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-642750
Reference Citation
The crystal structure and related material properties of NaV2O4 were obtained from the Materials Project database (MP-ID: mp-642750, 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_NaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87327483
_cell_length_b 9.15724757
_cell_length_c 10.64195486
_cell_angle_alpha 89.99837350
_cell_angle_beta 90.00004375
_cell_angle_gamma 89.99983659
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2O4
_chemical_formula_sum 'Na4 V8 O16'
_cell_volume 280.00354932
_cell_formula_units_Z 4
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
Na Na0 1 0.74998682 0.25687555 0.84779733 1.0
Na Na1 1 0.75001464 0.75681395 0.65227297 1.0
Na Na2 1 0.25001454 0.24309695 0.34773014 1.0
Na Na3 1 0.24998930 0.74319613 0.15219338 1.0
V V4 1 0.24995650 0.06282340 0.11412667 1.0
V V5 1 0.75004063 0.43715553 0.61408764 1.0
V V6 1 0.74999344 0.91506373 0.39582859 1.0
V V7 1 0.25000598 0.58493473 0.89583404 1.0
V V8 1 0.25003276 0.56274526 0.38586976 1.0
V V9 1 0.74995623 0.93727276 0.88591587 1.0
V V10 1 0.24999576 0.08486739 0.60417837 1.0
V V11 1 0.75000852 0.41513463 0.10414508 1.0
O O12 1 0.25002255 0.47973092 0.21765100 1.0
O O13 1 0.24998126 0.97971391 0.28231426 1.0
O O14 1 0.74997466 0.02026420 0.71771034 1.0
O O15 1 0.75001444 0.52031387 0.78230361 1.0
O O16 1 0.75004478 0.42246292 0.42894158 1.0
O O17 1 0.25004460 0.57739883 0.57100569 1.0
O O18 1 0.24995059 0.07751601 0.92900039 1.0
O O19 1 0.74995757 0.92260887 0.07103745 1.0
O O20 1 0.74999353 0.11236627 0.48045323 1.0
O O21 1 0.24999386 0.88753706 0.51954954 1.0
O O22 1 0.25001230 0.38764732 0.98045572 1.0
O O23 1 0.75001114 0.61244431 0.01953033 1.0
O O24 1 0.75002683 0.70798966 0.35188507 1.0
O O25 1 0.25002992 0.29191357 0.64813437 1.0
O O26 1 0.24996698 0.79200900 0.85194295 1.0
O O27 1 0.74997486 0.20810123 0.14810661 1.0
