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Nb6CrSe12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3305004 · Space group: C2/m (#12)

Basic Information

Formula
Nb6CrSe12
MP-ID
mp-3305004
Elements
3
Sites
19
Density
6.2402
g/cm³
Volume
414.31
ų
Cell a
6.0516
Å
Cell b
6.0516
Å
Cell c
13.2132
Å
α Angle
85.68
°
β Angle
85.68
°
γ Angle
119.99
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
6.77 13.0622 18.5 (0,0,0,1)
13.56 6.5311 100.0 (0,0,0,2)
17.06 5.1962 1.2 (1,0,-1,0)
17.52 5.0612 1.2 (1,0,-1,1)
18.24 4.8637 1.1 (1,-1,0,1)
19.19 4.6247 1.0 (1,0,-1,-1)
27.31 3.2655 8.1 (0,0,0,4)
29.61 3.0170 37.9 (2,-1,-1,0)
29.61 3.0168 19.2 (1,1,-2,1)
29.87 2.9916 13.8 (1,1,-2,0)
29.88 2.9899 27.6 (2,-1,-1,1)
30.92 2.8918 7.3 (2,-1,-1,-1)
30.94 2.8898 3.3 (1,1,-2,2)
31.67 2.8249 10.4 (1,1,-2,-1)
31.71 2.8218 20.7 (2,-1,-1,2)
33.66 2.6629 21.8 (2,-1,-1,-2)
33.69 2.6600 10.8 (1,1,-2,3)
34.82 2.5768 25.6 (1,1,-2,-2)
34.87 2.5731 51.6 (2,-1,-1,3)
37.54 2.3961 42.6 (1,-2,1,3)
37.54 2.3961 42.6 (2,-1,-1,-3)
37.59 2.3929 43.1 (1,1,-2,4)
39.02 2.3086 4.3 (1,1,-2,-3)
39.08 2.3051 8.9 (2,-1,-1,4)
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Energy Properties

Formation Energy/atom
-0.99254
eV/atom
Energy/atom
-18.63551
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.6355
eV/atom
Volume/atom
21.81
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.1372
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.002740
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.632
Element Family
Metalloid-Nonmetal
Solute Fraction
0.368
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8092
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.7277
J/mol·K
Ω Parameter
18.7236
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.346%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4543
smaller = more stable mixing
VEC
4.421
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.465
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7366
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.632
Family
Se-rich Multi-Component
Matrix Element
Se · 0.632

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3305004
Reference Citation

The crystal structure and related material properties of Nb6CrSe12 were obtained from the Materials Project database (MP-ID: mp-3305004, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Nb6CrSe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05156353
_cell_length_b   6.05156361
_cell_length_c   13.21321985
_cell_angle_alpha   85.67586300
_cell_angle_beta   85.67586204
_cell_angle_gamma   119.99006544
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb6CrSe12
_chemical_formula_sum   'Nb6 Cr1 Se12'
_cell_volume   414.30917893
_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  0.08128085  0.08128085  0.75509700  1.0
  Nb  Nb1  1  0.41427871  0.74776444  0.75554970  1.0
  Nb  Nb2  1  0.74776444  0.41427871  0.75554970  1.0
  Nb  Nb3  1  0.25223556  0.58572129  0.24445030  1.0
  Nb  Nb4  1  0.58572129  0.25223556  0.24445030  1.0
  Nb  Nb5  1  0.91871915  0.91871915  0.24490300  1.0
  Cr  Cr6  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se7  1  0.29734734  0.29734734  0.11641830  1.0
  Se  Se8  1  0.62477942  0.96088211  0.11632762  1.0
  Se  Se9  1  0.96088211  0.62477942  0.11632762  1.0
  Se  Se10  1  0.03911789  0.37522058  0.88367238  1.0
  Se  Se11  1  0.37522058  0.03911789  0.88367238  1.0
  Se  Se12  1  0.70265266  0.70265266  0.88358170  1.0
  Se  Se13  1  0.21065597  0.21065597  0.37165818  1.0
  Se  Se14  1  0.54333514  0.87684649  0.37179165  1.0
  Se  Se15  1  0.87684649  0.54333514  0.37179165  1.0
  Se  Se16  1  0.12315351  0.45666486  0.62820835  1.0
  Se  Se17  1  0.45666486  0.12315351  0.62820835  1.0
  Se  Se18  1  0.78934403  0.78934403  0.62834182  1.0
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