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CaSbSe2F

Alexandria ALEX

Alex-ID: agm002149255 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CaSbSe2F
Alex-ID
agm002149255
Elements
4
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
233.54
ų
Cell a
4.0210
Å
Cell b
4.0210
Å
Cell c
14.4438
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSbSe2F
Sb
2.00 · 20.0%
Ca
2.00 · 20.0%
Se
4.00 · 40.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-1.7740
eV/atom
Corrected total energy
-46.7924
eV
Raw total energy
-46.7924
eV

Electronic Structure

Indirect band gap
0.8149
eV
Direct band gap
0.8612
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_19_spg129

Decomposition

CaSe Sb2Se3 CaF2

Computed at

2018-06-05 18:55:19

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: agm002149255).

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 agm002149255
data_agm002149255
_cell_length_a     4.02101
_cell_length_b     4.02101
_cell_length_c     14.44384
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.53592
_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
  Sb1 Sb 0.25000 0.25000 0.13919 1.00000
  Sb2 Sb 0.75000 0.75000 0.86081 1.00000
  Ca1 Ca 0.25000 0.25000 0.59160 1.00000
  Ca2 Ca 0.75000 0.75000 0.40840 1.00000
  Se1 Se 0.75000 0.75000 0.68288 1.00000
  Se2 Se 0.75000 0.75000 0.10922 1.00000
  Se3 Se 0.25000 0.25000 0.89078 1.00000
  Se4 Se 0.25000 0.25000 0.31712 1.00000
  F1 F 0.75000 0.25000 0.50000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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