Basic Information
Formula
Nb3CrSe6
MP-ID
mp-985289
Elements
3
Sites
20
Density
6.5249
g/cm³
Volume
409.47
ų
Cell a
6.0574
Å
Cell b
6.0574
Å
Cell c
12.8858
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 |
|---|---|---|---|
| 13.74 | 6.4429 | 100.0 | (0,0,0,2) |
| 18.26 | 4.8587 | 2.5 | (1,-1,0,1) |
| 18.26 | 4.8587 | 2.5 | (0,1,-1,-1) |
| 18.26 | 4.8587 | 2.5 | (1,0,-1,1) |
| 18.26 | 4.8587 | 2.5 | (1,0,-1,-1) |
| 18.26 | 4.8587 | 2.5 | (1,-1,0,-1) |
| 18.26 | 4.8587 | 2.5 | (0,1,-1,1) |
| 26.83 | 3.3234 | 1.4 | (1,-1,0,3) |
| 26.83 | 3.3234 | 1.4 | (0,1,-1,-3) |
| 26.83 | 3.3234 | 1.4 | (1,0,-1,3) |
| 26.83 | 3.3234 | 1.4 | (1,0,-1,-3) |
| 26.83 | 3.3234 | 1.4 | (0,1,-1,3) |
| 26.83 | 3.3233 | 1.4 | (1,-1,0,-3) |
| 27.69 | 3.2215 | 7.9 | (0,0,0,4) |
| 29.49 | 3.0287 | 4.1 | (2,-1,-1,0) |
| 29.49 | 3.0287 | 4.1 | (1,-2,1,0) |
| 29.49 | 3.0287 | 4.1 | (1,1,-2,0) |
| 30.32 | 2.9484 | 28.6 | (2,-1,-1,1) |
| 30.32 | 2.9484 | 28.6 | (1,-2,1,1) |
| 30.32 | 2.9484 | 28.6 | (1,1,-2,-1) |
| 30.32 | 2.9484 | 28.6 | (2,-1,-1,-1) |
| 30.32 | 2.9484 | 28.6 | (1,1,-2,1) |
| 30.32 | 2.9484 | 28.6 | (1,-2,1,-1) |
| 32.67 | 2.7410 | 17.8 | (1,-2,1,2) |
Energy Properties
Formation Energy/atom
-1.11086
eV/atom
Energy/atom
-7.20410
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.5145
eV/atom
Volume/atom
20.47
ų
c/a Ratio
2.1273
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.0548
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.014790
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
11.9040
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.056%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4583
smaller = more stable mixing
VEC
4.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.840
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8173
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985289
Reference Citation
The crystal structure and related material properties of Nb3CrSe6 were obtained from the Materials Project database (MP-ID: mp-985289, 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_Nb3CrSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05742458
_cell_length_b 6.05741750
_cell_length_c 12.88579506
_cell_angle_alpha 90.00071568
_cell_angle_beta 89.99949670
_cell_angle_gamma 120.00009885
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3CrSe6
_chemical_formula_sum 'Nb6 Cr2 Se12'
_cell_volume 409.46514816
_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 0.33333332 0.66666884 -0.00106774 1.0
Nb Nb1 1 -0.00000050 -0.00000022 0.99994897 1.0
Nb Nb2 1 0.00000138 0.00000015 0.50004671 1.0
Nb Nb3 1 0.33333503 0.66666638 0.50106447 1.0
Nb Nb4 1 0.66666072 0.33333426 0.00095797 1.0
Nb Nb5 1 0.66666849 0.33333269 0.49904517 1.0
Cr Cr6 1 0.33333166 0.66666563 0.24998644 1.0
Cr Cr7 1 0.66666684 0.33333377 0.75001289 1.0
Se Se8 1 0.33285722 0.00234891 0.12976983 1.0
Se Se9 1 0.66708730 0.99762203 0.62983338 1.0
Se Se10 1 0.99765314 0.33051089 0.12976839 1.0
Se Se11 1 0.66945867 0.00234107 0.37022746 1.0
Se Se12 1 0.33288739 0.33053834 0.37022791 1.0
Se Se13 1 0.99765491 0.66711118 0.37022832 1.0
Se Se14 1 0.66949140 0.66714595 0.12977023 1.0
Se Se15 1 0.33053766 0.33291821 0.62983342 1.0
Se Se16 1 0.00238374 0.66946864 0.62983327 1.0
Se Se17 1 0.33051970 0.99763014 0.87016869 1.0
Se Se18 1 0.66710878 0.66947318 0.87017124 1.0
Se Se19 1 0.00236314 0.33288895 0.87017097 1.0
