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Cs4SeIF

Alexandria ALEX

Alex-ID: agm005052051 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Cs4SeIF
Alex-ID
agm005052051
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
702.53
ų
Cell a
8.5020
Å
Cell b
8.0611
Å
Cell c
10.8037
Å
α angle
90.00
°
β angle
108.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4SeIF
Cs
8.00 · 57.1%
Se
2.00 · 14.3%
I
2.00 · 14.3%
F
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-1.6844
eV/atom
Corrected total energy
-43.3557
eV
Raw total energy
-43.3557
eV

Electronic Structure

Indirect band gap
1.6287
eV
Direct band gap
1.6349
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2226
μB

Additional Information

Prototype ID

ABCD4_591_spg11

Decomposition

Cs2Se CsI CsF

Computed at

2022-07-31 21:50:27.247527

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: agm005052051).

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 agm005052051
data_agm005052051
_cell_length_a     8.50198
_cell_length_b     8.06115
_cell_length_c     10.80371
_cell_angle_alpha  90.00000
_cell_angle_beta   108.41316
_cell_angle_gamma  90.00000
_cell_volume       702.53166
_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 0.00232 0.50019 0.71741 1.00000
  Cs2 Cs 0.99768 0.00019 0.28259 1.00000
  Cs3 Cs 0.99768 0.49981 0.28259 1.00000
  Cs4 Cs 0.00232 0.99981 0.71741 1.00000
  Cs5 Cs 0.43241 0.75000 0.15252 1.00000
  Cs6 Cs 0.56759 0.25000 0.84748 1.00000
  Cs7 Cs 0.43242 0.75000 0.56963 1.00000
  Cs8 Cs 0.56758 0.25000 0.43037 1.00000
  Se1 Se 0.76673 0.75000 0.44223 1.00000
  Se2 Se 0.23327 0.25000 0.55777 1.00000
  I1 I 0.73337 0.75000 0.93653 1.00000
  I2 I 0.26663 0.25000 0.06347 1.00000
  F1 F 0.22752 0.75000 0.30791 1.00000
  F2 F 0.77248 0.25000 0.69209 1.00000
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