Navigation

HEAS Data Platform · Materials Science Database

SrSbCl

Alexandria ALEX

Alex-ID: agm005690084 · Space group: P4/nmm (#129)

Basic Information

Formula
SrSbCl
Alex-ID
agm005690084
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
175.21
ų
Cell a
4.3375
Å
Cell b
4.3375
Å
Cell c
9.3128
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSbCl
Sr
2.00 · 33.3%
Sb
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-1.7478
eV/atom
Corrected total energy
-24.6180
eV
Raw total energy
-24.6180
eV

Electronic Structure

Indirect band gap
0.0649
eV
Direct band gap
0.4190
eV
DOS at Fermi level
1.4044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2563_spg129

Decomposition

SrSb2 SrCl2

Computed at

2023-06-17 05:00:26.173285

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: agm005690084).

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 agm005690084
data_agm005690084
_cell_length_a     4.33755
_cell_length_b     4.33755
_cell_length_c     9.31282
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99856
_cell_volume       175.21456
_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
  Sr1 Sr 0.89440 0.60560 0.21234 1.00000
  Sr2 Sr 0.39440 0.10560 0.78766 1.00000
  Sb1 Sb 0.39448 0.60552 0.50000 1.00000
  Sb2 Sb 0.89448 0.10552 0.50000 1.00000
  Cl1 Cl 0.89414 0.60586 0.88478 1.00000
  Cl2 Cl 0.39414 0.10586 0.11522 1.00000
Get direct link