Navigation

HEAS Data Platform · Materials Science Database

SrLaCl5

Alexandria ALEX

Alex-ID: agm005290292 · Space group: P2_1/m (#11)

Basic Information

Formula
SrLaCl5
Alex-ID
agm005290292
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
406.57
ų
Cell a
4.4514
Å
Cell b
7.8392
Å
Cell c
11.7860
Å
α angle
98.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLaCl5
Sr
2.00 · 14.3%
La
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-2.8406
eV/atom
Corrected total energy
-65.5407
eV
Raw total energy
-65.5407
eV

Electronic Structure

Indirect band gap
3.6391
eV
Direct band gap
3.6851
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_585_spg11

Decomposition

LaCl3 SrCl2

Computed at

2023-05-06 15:58:17.590273

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: agm005290292).

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 agm005290292
data_agm005290292
_cell_length_a     4.45138
_cell_length_b     7.83918
_cell_length_c     11.78602
_cell_angle_alpha  98.67548
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       406.56962
_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 0.75000 0.40856 0.65732 1.00000
  Sr2 Sr 0.25000 0.59144 0.34268 1.00000
  La1 La 0.25000 0.95712 0.81086 1.00000
  La2 La 0.75000 0.04288 0.18914 1.00000
  Cl1 Cl 0.75000 0.02119 0.65194 1.00000
  Cl2 Cl 0.25000 0.86949 0.04850 1.00000
  Cl3 Cl 0.25000 0.64356 0.59673 1.00000
  Cl4 Cl 0.75000 0.71666 0.83196 1.00000
  Cl5 Cl 0.75000 0.67781 0.20826 1.00000
  Cl6 Cl 0.25000 0.32219 0.79174 1.00000
  Cl7 Cl 0.25000 0.28334 0.16804 1.00000
  Cl8 Cl 0.75000 0.35644 0.40327 1.00000
  Cl9 Cl 0.75000 0.13051 0.95150 1.00000
  Cl10 Cl 0.25000 0.97881 0.34806 1.00000
Get direct link