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CsAgBrF

Alexandria ALEX

Alex-ID: agm005180108 · Space group: P6_3mc (#186)

Basic Information

Formula
CsAgBrF
Alex-ID
agm005180108
Elements
4
Sites
8
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
256.21
ų
Cell a
4.6145
Å
Cell b
4.6145
Å
Cell c
13.8938
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAgBrF
Cs
2.00 · 25.0%
Ag
2.00 · 25.0%
Br
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6080
eV/atom
Corrected total energy
-26.4659
eV
Raw total energy
-26.4659
eV

Electronic Structure

Indirect band gap
2.0062
eV
Direct band gap
2.0062
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_4_spg186

Decomposition

CsAgBrF

Computed at

2022-07-10 11:41:50.288013

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: agm005180108).

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 agm005180108
data_agm005180108
_cell_length_a     4.61445
_cell_length_b     4.61445
_cell_length_c     13.89383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       256.20828
_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 0.66667 0.33333 0.72771 1.00000
  Cs2 Cs 0.33333 0.66667 0.22771 1.00000
  Ag1 Ag 0.00000 0.00000 0.49103 1.00000
  Ag2 Ag 0.00000 0.00000 0.99103 1.00000
  Br1 Br 0.33333 0.66667 0.93621 1.00000
  Br2 Br 0.66667 0.33333 0.43621 1.00000
  F1 F 0.00000 0.00000 0.15737 1.00000
  F2 F 0.00000 0.00000 0.65737 1.00000
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