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Sr3(LaTe2)4

Alexandria ALEX

Alex-ID: agm005702218 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(LaTe2)4
Alex-ID
agm005702218
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
564.89
ų
Cell a
9.2485
Å
Cell b
9.2679
Å
Cell c
9.2679
Å
α angle
90.11
°
β angle
119.78
°
γ angle
119.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(LaTe2)4
Sr
3.00 · 20.0%
La
4.00 · 26.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-1.6270
eV/atom
Corrected total energy
-74.3164
eV
Raw total energy
-74.3164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
5.5152
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C8_84_spg12

Decomposition

La7Te8 La2Te3 SrTe

Computed at

2023-06-29 18:59:40.999127

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: agm005702218).

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 agm005702218
data_agm005702218
_cell_length_a     9.24853
_cell_length_b     9.26786
_cell_length_c     9.26786
_cell_angle_alpha  90.10717
_cell_angle_beta   119.78166
_cell_angle_gamma  119.78167
_cell_volume       564.88618
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  La1 La 0.50000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.49340 0.24283 0.24283 1.00000
  Te2 Te 0.00000 0.75083 0.24917 1.00000
  Te3 Te 0.99491 0.24816 0.24816 1.00000
  Te4 Te 0.50000 0.75168 0.24832 1.00000
  Te5 Te 0.50000 0.24832 0.75168 1.00000
  Te6 Te 0.00509 0.75184 0.75184 1.00000
  Te7 Te 1.00000 0.24917 0.75083 1.00000
  Te8 Te 0.50660 0.75717 0.75717 1.00000
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