Basic Information
Formula
Nb3VSe6
MP-ID
mp-1105840
Elements
3
Sites
20
Density
6.5097
g/cm³
Volume
409.88
ų
Cell a
6.0761
Å
Cell b
6.0761
Å
Cell c
12.8199
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_322
Point Group
622
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 13.82 | 6.4099 | 100.0 | (0,0,0,2) |
| 16.85 | 5.2620 | 1.6 | (1,0,-1,0) |
| 18.22 | 4.8679 | 4.4 | (1,-1,0,1) |
| 18.22 | 4.8679 | 4.4 | (1,0,-1,-1) |
| 18.22 | 4.8679 | 2.2 | (1,0,-1,1) |
| 18.22 | 4.8679 | 2.2 | (0,1,-1,1) |
| 26.88 | 3.3172 | 1.0 | (1,-1,0,3) |
| 26.88 | 3.3172 | 2.0 | (1,-1,0,-3) |
| 26.88 | 3.3172 | 1.0 | (1,0,-1,-3) |
| 26.88 | 3.3172 | 1.0 | (1,0,-1,3) |
| 26.88 | 3.3172 | 1.0 | (0,1,-1,3) |
| 27.84 | 3.2050 | 8.0 | (0,0,0,4) |
| 29.40 | 3.0380 | 7.4 | (2,-1,-1,0) |
| 29.40 | 3.0380 | 3.7 | (1,1,-2,0) |
| 30.23 | 2.9562 | 28.0 | (1,-2,1,1) |
| 30.23 | 2.9562 | 56.1 | (2,-1,-1,1) |
| 30.23 | 2.9562 | 28.0 | (1,-2,1,-1) |
| 30.23 | 2.9562 | 28.0 | (1,1,-2,-1) |
| 30.23 | 2.9562 | 28.0 | (1,1,-2,1) |
| 32.62 | 2.7453 | 17.7 | (1,-2,1,2) |
| 32.62 | 2.7453 | 35.5 | (2,-1,-1,2) |
| 32.62 | 2.7453 | 17.7 | (1,-2,1,-2) |
| 32.62 | 2.7453 | 17.7 | (1,1,-2,-2) |
| 32.62 | 2.7453 | 17.7 | (1,1,-2,2) |
Energy Properties
Formation Energy/atom
-1.08087
eV/atom
Energy/atom
-18.49699
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.4970
eV/atom
Volume/atom
20.49
ų
c/a Ratio
2.1099
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0442
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.009870
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8979
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4655
J/mol·K
Ω Parameter
83.3463
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.177%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4618
smaller = more stable mixing
VEC
4.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.120
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8173
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1105840
Reference Citation
The crystal structure and related material properties of Nb3VSe6 were obtained from the Materials Project database (MP-ID: mp-1105840, 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_Nb3VSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07608963
_cell_length_b 6.07608894
_cell_length_c 12.81984776
_cell_angle_alpha 90.00005352
_cell_angle_beta 90.00001287
_cell_angle_gamma 120.00016602
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3VSe6
_chemical_formula_sum 'Nb6 V2 Se12'
_cell_volume 409.88409577
_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
Nb Nb0 1 0.00000019 -0.00000011 0.49998705 1.0
Nb Nb1 1 -0.00000143 -0.00000130 0.00001271 1.0
Nb Nb2 1 0.33333188 0.66666558 -0.00006423 1.0
Nb Nb3 1 0.66666539 0.33333205 0.00009178 1.0
Nb Nb4 1 0.66666665 0.33333278 0.49990725 1.0
Nb Nb5 1 0.33333298 0.66666634 0.50006458 1.0
V V6 1 0.33333265 0.66666598 0.25000040 1.0
V V7 1 0.66666591 0.33333256 0.74999927 1.0
Se Se8 1 0.33289205 0.33082846 0.37040414 1.0
Se Se9 1 0.66917137 0.00206209 0.37040445 1.0
Se Se10 1 0.99793641 0.66710790 0.37040400 1.0
Se Se11 1 0.33081631 0.33288371 0.62960272 1.0
Se Se12 1 0.00206711 0.66918383 0.62960252 1.0
Se Se13 1 0.66711654 0.99793203 0.62960291 1.0
Se Se14 1 0.66711460 0.66916895 0.87039757 1.0
Se Se15 1 0.33082829 0.99794452 0.87039777 1.0
Se Se16 1 0.00205321 0.33288251 0.87039742 1.0
Se Se17 1 0.66917092 0.66710644 0.12959561 1.0
Se Se18 1 0.99794831 0.33084090 0.12959619 1.0
Se Se19 1 0.33289066 0.00206379 0.12959588 1.0
