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Nb4CrSe8

Alexandria ALEX

Alex-ID: agm005228726 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Nb4CrSe8
Alex-ID
agm005228726
Elements
3
Sites
26
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
583.61
ų
Cell a
6.9822
Å
Cell b
6.9822
Å
Cell c
13.8232
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4CrSe8
Nb
8.00 · 30.8%
Cr
2.00 · 7.7%
Se
16.00 · 61.5%

Energy & Stability

Energy above hull
0.1660
eV/atom
Formation energy
-0.7000
eV/atom
Corrected total energy
-173.8536
eV
Raw total energy
-173.8536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1554
Total magnetisation
7.3148
μB

Additional Information

Prototype ID

AB4C8_55_spg194

Decomposition

Nb4CrSe8

Computed at

2023-05-10 12:21:52.640047

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228726).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005228726
data_agm005228726
_cell_length_a     6.98219
_cell_length_b     6.98219
_cell_length_c     13.82323
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       583.61099
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
  Nb4 Nb 0.00000 0.50000 0.00000 1.00000
  Nb5 Nb 0.00000 0.50000 0.50000 1.00000
  Nb6 Nb 0.50000 0.50000 0.50000 1.00000
  Nb7 Nb 0.50000 0.00000 0.00000 1.00000
  Nb8 Nb 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.25000 1.00000
  Cr2 Cr 0.00000 0.00000 0.75000 1.00000
  Se1 Se 0.83271 0.16729 0.87697 1.00000
  Se2 Se 0.16729 0.83271 0.37697 1.00000
  Se3 Se 0.16729 0.33457 0.37697 1.00000
  Se4 Se 0.66543 0.83271 0.37697 1.00000
  Se5 Se 0.33457 0.16729 0.87697 1.00000
  Se6 Se 0.83271 0.66543 0.62303 1.00000
  Se7 Se 0.33333 0.66667 0.87906 1.00000
  Se8 Se 0.83271 0.66543 0.87697 1.00000
  Se9 Se 0.33333 0.66667 0.62094 1.00000
  Se10 Se 0.66667 0.33333 0.12094 1.00000
  Se11 Se 0.66667 0.33333 0.37906 1.00000
  Se12 Se 0.16729 0.33457 0.12303 1.00000
  Se13 Se 0.66543 0.83271 0.12303 1.00000
  Se14 Se 0.83271 0.16729 0.62303 1.00000
  Se15 Se 0.33457 0.16729 0.62303 1.00000
  Se16 Se 0.16729 0.83271 0.12303 1.00000
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