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NbSe2Cl5

Alexandria ALEX

Alex-ID: agm005955005 · Space group: P1 (#1)

Basic Information

Formula
NbSe2Cl5
Alex-ID
agm005955005
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
341.84
ų
Cell a
7.2430
Å
Cell b
8.2092
Å
Cell c
7.4177
Å
α angle
90.34
°
β angle
60.43
°
γ angle
66.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbSe2Cl5
Nb
1.00 · 12.5%
Se
2.00 · 25.0%
Cl
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
-1.1602
eV/atom
Corrected total energy
-32.6019
eV
Raw total energy
-32.6019
eV

Electronic Structure

Indirect band gap
0.4694
eV
Direct band gap
0.5815
eV
DOS at Fermi level
-0.3407
Total magnetisation
2.0028
μB

Additional Information

Prototype ID

AB2C5_1095_spg1

Decomposition

NbCl5 Se

Computed at

2023-09-08 00:08:00

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: agm005955005).

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 agm005955005
data_agm005955005
_cell_length_a     7.24304
_cell_length_b     8.20916
_cell_length_c     7.41773
_cell_angle_alpha  90.33916
_cell_angle_beta   60.43245
_cell_angle_gamma  66.93686
_cell_volume       341.84275
_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 0.02819 0.00032 0.99396 1.00000
  Se1 Se 0.86094 0.48720 0.60183 1.00000
  Se2 Se 0.19343 0.51080 0.43700 1.00000
  Cl1 Cl 0.70667 0.01190 0.30442 1.00000
  Cl2 Cl 0.20388 0.67907 0.91057 1.00000
  Cl3 Cl 0.85069 0.32166 0.07990 1.00000
  Cl4 Cl 0.02678 0.99785 0.68569 1.00000
  Cl5 Cl 0.35244 0.99120 0.98664 1.00000
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