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Cs2NbF

Alexandria ALEX

Alex-ID: agm005489269 · Space group: I-42d (#122)

Basic Information

Formula
Cs2NbF
Alex-ID
agm005489269
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
379.18
ų
Cell a
7.9313
Å
Cell b
7.9313
Å
Cell c
7.9313
Å
α angle
113.37
°
β angle
113.37
°
γ angle
101.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NbF
Cs
4.00 · 50.0%
Nb
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
1.3366
eV/atom
Formation energy
-0.1011
eV/atom
Corrected total energy
-27.2151
eV
Raw total energy
-27.2151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
15.5065
Total magnetisation
10.1029
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Cs Nb CsF

Computed at

2023-03-21 02:12:01.975863

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: agm005489269).

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 agm005489269
data_agm005489269
_cell_length_a     7.93131
_cell_length_b     7.93131
_cell_length_c     7.93131
_cell_angle_alpha  113.36772
_cell_angle_beta   113.36772
_cell_angle_gamma  101.93129
_cell_volume       379.17668
_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
  Cs1 Cs 0.37500 0.76984 0.89484 1.00000
  Cs2 Cs 0.87500 0.48016 0.10516 1.00000
  Cs3 Cs 0.23016 0.12500 0.60516 1.00000
  Cs4 Cs 0.51984 0.62500 0.39484 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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