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Nb2Cl4F

Alexandria ALEX

Alex-ID: agm005999628 · Space group: Cc (#9)

Basic Information

Formula
Nb2Cl4F
Alex-ID
agm005999628
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
307.27
ų
Cell a
6.3241
Å
Cell b
6.3090
Å
Cell c
9.0382
Å
α angle
112.60
°
β angle
112.63
°
γ angle
80.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Cl4F
Nb
4.00 · 28.6%
F
2.00 · 14.3%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3412
eV/atom
Formation energy
-1.6319
eV/atom
Corrected total energy
-75.9969
eV
Raw total energy
-75.9969
eV

Electronic Structure

Indirect band gap
0.1281
eV
Direct band gap
0.1642
eV
DOS at Fermi level
2.2539
Total magnetisation
1.9565
μB

Additional Information

Prototype ID

AB2C4_2729_spg43

Decomposition

Nb3Cl8 Nb3Cl7 Nb12Cl17F13

Computed at

2023-09-20 08:41:04

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: agm005999628).

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 agm005999628
data_agm005999628
_cell_length_a     6.32406
_cell_length_b     6.30901
_cell_length_c     9.03818
_cell_angle_alpha  112.59511
_cell_angle_beta   112.63274
_cell_angle_gamma  80.96665
_cell_volume       307.27427
_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 0.56092 0.94490 0.33029 1.00000
  Nb2 Nb 0.56744 0.23404 0.66129 1.00000
  Nb3 Nb 0.19621 0.31066 0.82996 1.00000
  Nb4 Nb 0.48452 0.31891 0.16148 1.00000
  F1 F 0.40008 0.91044 0.49123 1.00000
  F2 F 0.16204 0.15009 0.99124 1.00000
  Cl1 Cl 0.84331 0.52444 0.71517 1.00000
  Cl2 Cl 0.57316 0.08556 0.88800 1.00000
  Cl3 Cl 0.83775 0.14129 0.30417 1.00000
  Cl4 Cl 0.33558 0.32210 0.38724 1.00000
  Cl5 Cl 0.90626 0.96813 0.61253 1.00000
  Cl6 Cl 0.21901 0.65754 0.11197 1.00000
  Cl7 Cl 0.77467 0.59355 0.21331 1.00000
  Cl8 Cl 0.38905 0.58838 0.80213 1.00000
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