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SrCa2Te3

Alexandria ALEX

Alex-ID: agm032502272 · Space group: I4/mmm (#139)

Basic Information

Formula
SrCa2Te3
Alex-ID
agm032502272
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
207.23
ų
Cell a
10.2791
Å
Cell b
10.2791
Å
Cell c
10.2791
Å
α angle
154.08
°
β angle
154.08
°
γ angle
36.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa2Te3
Sr
1.00 · 16.7%
Ca
2.00 · 33.3%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-1.6674
eV/atom
Corrected total energy
-25.1229
eV
Raw total energy
-25.1229
eV

Electronic Structure

Indirect band gap
1.6743
eV
Direct band gap
1.8564
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

CaTe SrTe

Computed at

2025-04-15 04:22:55

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: agm032502272).

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 agm032502272
data_agm032502272
_cell_length_a     10.27909
_cell_length_b     10.27909
_cell_length_c     10.27909
_cell_angle_alpha  154.07987
_cell_angle_beta   154.07987
_cell_angle_gamma  36.98353
_cell_volume       207.22938
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.33289 0.33289 0.00000 1.00000
  Ca2 Ca 0.66711 0.66711 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.17004 0.17004 0.00000 1.00000
  Te3 Te 0.82996 0.82996 0.00000 1.00000
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