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Sr2CaTe3

Alexandria ALEX

Alex-ID: agm005651147 · Space group: Immm (#71)

Basic Information

Formula
Sr2CaTe3
Alex-ID
agm005651147
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
217.41
ų
Cell a
4.6729
Å
Cell b
6.6302
Å
Cell c
8.1050
Å
α angle
114.14
°
β angle
106.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CaTe3
Sr
2.00 · 33.3%
Ca
1.00 · 16.7%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.7032
eV/atom
Corrected total energy
-25.0253
eV
Raw total energy
-25.0253
eV

Electronic Structure

Indirect band gap
1.6824
eV
Direct band gap
2.3405
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

CaTe SrTe

Computed at

2023-08-07 07:54:29.713809

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: agm005651147).

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 agm005651147
data_agm005651147
_cell_length_a     4.67285
_cell_length_b     6.63021
_cell_length_c     8.10500
_cell_angle_alpha  114.14328
_cell_angle_beta   106.75441
_cell_angle_gamma  90.00000
_cell_volume       217.40927
_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 0.33227 0.83227 0.66453 1.00000
  Sr2 Sr 0.66773 0.16773 0.33547 1.00000
  Ca1 Ca 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.65944 0.65945 0.31889 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Te3 Te 0.34056 0.34055 0.68111 1.00000
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