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SrLiTeBr

Alexandria ALEX

Alex-ID: agm005216705 · Space group: R-3m (#166)

Basic Information

Formula
SrLiTeBr
Alex-ID
agm005216705
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
266.70
ų
Cell a
4.6641
Å
Cell b
4.6641
Å
Cell c
14.4102
Å
α angle
80.69
°
β angle
80.69
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLiTeBr
Sr
2.00 · 25.0%
Li
2.00 · 25.0%
Te
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-1.6131
eV/atom
Corrected total energy
-29.7404
eV
Raw total energy
-29.7404
eV

Electronic Structure

Indirect band gap
2.9102
eV
Direct band gap
3.0466
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

LiBr SrTe

Computed at

2022-07-10 13:31:22.672066

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: agm005216705).

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 agm005216705
data_agm005216705
_cell_length_a     4.66413
_cell_length_b     4.66413
_cell_length_c     14.41025
_cell_angle_alpha  80.68665
_cell_angle_beta   80.68665
_cell_angle_gamma  60.00000
_cell_volume       266.70097
_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 0.59110 0.59110 0.22669 1.00000
  Sr2 Sr 0.40890 0.40890 0.77331 1.00000
  Li1 Li 0.81094 0.81094 0.56719 1.00000
  Li2 Li 0.18906 0.18906 0.43281 1.00000
  Te1 Te 0.12269 0.12269 0.63193 1.00000
  Te2 Te 0.87731 0.87731 0.36807 1.00000
  Br1 Br 0.70663 0.70663 0.88011 1.00000
  Br2 Br 0.29337 0.29337 0.11989 1.00000
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