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CaSbS2I

Alexandria ALEX

Alex-ID: agm005010469 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CaSbS2I
Alex-ID
agm005010469
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
319.36
ų
Cell a
5.2453
Å
Cell b
7.1992
Å
Cell c
8.7427
Å
α angle
104.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSbS2I
Ca
2.00 · 20.0%
Sb
2.00 · 20.0%
S
4.00 · 40.0%
I
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-1.2804
eV/atom
Corrected total energy
-44.6625
eV
Raw total energy
-42.0087
eV

Electronic Structure

Indirect band gap
1.8784
eV
Direct band gap
2.0414
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1939_spg11

Decomposition

Ca2Sb2S5 CaI2 SbSI

Computed at

2022-08-04 21:15:50.576366

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: agm005010469).

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 agm005010469
data_agm005010469
_cell_length_a     5.24529
_cell_length_b     7.19915
_cell_length_c     8.74268
_cell_angle_alpha  104.68394
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.35527
_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
  Ca1 Ca 0.25000 0.68203 0.92189 1.00000
  Ca2 Ca 0.75000 0.31797 0.07811 1.00000
  Sb1 Sb 0.25000 0.67163 0.41614 1.00000
  Sb2 Sb 0.75000 0.32837 0.58386 1.00000
  S1 S 0.75000 0.56483 0.41614 1.00000
  S2 S 0.25000 0.43517 0.58386 1.00000
  S3 S 0.75000 0.54218 0.85291 1.00000
  S4 S 0.25000 0.45782 0.14709 1.00000
  I1 I 0.25000 0.05729 0.80685 1.00000
  I2 I 0.75000 0.94271 0.19315 1.00000
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