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Sr(LaTe2)2

Alexandria ALEX

Alex-ID: agm005867916 · Space group: Imma (#74)

Basic Information

Formula
Sr(LaTe2)2
Alex-ID
agm005867916
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
572.17
ų
Cell a
9.4026
Å
Cell b
9.2882
Å
Cell c
9.2882
Å
α angle
60.52
°
β angle
59.59
°
γ angle
59.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(LaTe2)2
Sr
2.00 · 14.3%
La
4.00 · 28.6%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-1.5945
eV/atom
Corrected total energy
-70.5456
eV
Raw total energy
-70.5456
eV

Electronic Structure

Indirect band gap
1.0336
eV
Direct band gap
1.0336
eV
DOS at Fermi level
-0.0166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_54_spg74

Decomposition

La2Te3 SrTe

Computed at

2023-10-16 03:22:42

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: agm005867916).

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 agm005867916
data_agm005867916
_cell_length_a     9.40258
_cell_length_b     9.28816
_cell_length_c     9.28816
_cell_angle_alpha  60.51501
_cell_angle_beta   59.59165
_cell_angle_gamma  59.59166
_cell_volume       572.16851
_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 0.00000 0.50000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  La4 La 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.25128 0.24063 0.25680 1.00000
  Te2 Te 0.74872 0.24320 0.25937 1.00000
  Te3 Te 0.25128 0.75680 0.74063 1.00000
  Te4 Te 0.74872 0.75937 0.74320 1.00000
  Te5 Te 0.75820 0.75482 0.25482 1.00000
  Te6 Te 0.76785 0.24518 0.74518 1.00000
  Te7 Te 0.23215 0.75482 0.25482 1.00000
  Te8 Te 0.24180 0.24518 0.74518 1.00000
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