Basic Information
Formula
Nb2VSe4
MP-ID
mp-1025195
Elements
3
Sites
7
Density
6.5237
g/cm³
Volume
140.66
ų
Cell a
3.5523
Å
Cell b
6.3620
Å
Cell c
7.1457
Å
α Angle
115.07
°
β Angle
104.39
°
γ Angle
90.00
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 14.23 | 6.2239 | 56.1 | (0,0,1) |
| 15.49 | 5.7208 | 2.0 | (0,1,0) |
| 15.80 | 5.6082 | 22.1 | (0,1,-1) |
| 25.34 | 3.5148 | 2.9 | (0,1,1) |
| 26.09 | 3.4159 | 8.8 | (1,0,-1) |
| 28.06 | 3.1801 | 2.9 | (0,2,-1) |
| 28.69 | 3.1119 | 1.5 | (0,0,2) |
| 28.79 | 3.1013 | 3.7 | (1,1,-1) |
| 31.27 | 2.8604 | 26.8 | (0,2,0) |
| 31.92 | 2.8041 | 83.8 | (0,2,-2) |
| 32.09 | 2.7892 | 84.9 | (1,-1,-1) |
| 32.09 | 2.7892 | 84.9 | (1,1,0) |
| 32.41 | 2.7626 | 7.1 | (1,1,-2) |
| 32.41 | 2.7626 | 7.1 | (1,-1,1) |
| 33.20 | 2.6984 | 24.3 | (1,0,-2) |
| 38.51 | 2.3378 | 4.8 | (0,1,2) |
| 38.55 | 2.3354 | 4.9 | (1,-2,0) |
| 38.55 | 2.3354 | 4.9 | (1,2,-1) |
| 38.82 | 2.3198 | 13.5 | (1,2,-2) |
| 38.82 | 2.3198 | 13.5 | (1,-2,1) |
| 39.18 | 2.2992 | 21.9 | (0,1,-3) |
| 40.04 | 2.2520 | 28.1 | (0,2,1) |
| 40.83 | 2.2100 | 32.2 | (1,-1,-2) |
| 40.83 | 2.2100 | 32.2 | (1,1,1) |
Energy Properties
Formation Energy/atom
-1.02767
eV/atom
Energy/atom
-18.28538
eV/atom
Energy above Hull
0.0017
eV/atom
Uncorrected Energy
-18.2854
eV/atom
Volume/atom
20.09
ų
c/a Ratio
2.0116
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.4124
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.017150
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.561
Family
Se-rich Multi-Component
Matrix Element
Se · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025195
Reference Citation
The crystal structure and related material properties of Nb2VSe4 were obtained from the Materials Project database (MP-ID: mp-1025195, 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_Nb2VSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55225636
_cell_length_b 6.36202080
_cell_length_c 7.14572550
_cell_angle_alpha 115.07387412
_cell_angle_beta 104.39221509
_cell_angle_gamma 89.99999991
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2VSe4
_chemical_formula_sum 'Nb2 V1 Se4'
_cell_volume 140.65622328
_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
Nb Nb0 1 0.10757543 0.70159362 0.21515085 1.0
Nb Nb1 1 0.62024344 0.34468936 0.24048687 1.0
V V2 1 0.36382836 0.02306901 0.72765872 1.0
Se Se3 1 0.00087662 0.00212670 0.00175224 1.0
Se Se4 1 0.26220474 0.57558371 0.52441047 1.0
Se Se5 1 0.46561846 0.47073994 0.93123693 1.0
Se Se6 1 0.72695196 0.04469766 0.45390491 1.0
