Navigation

HEAS Data Platform · Materials Science Database

Ca(SbTe2)2

Alexandria ALEX

Alex-ID: agm096537192 · Space group: P2/m (#10)

Basic Information

Formula
Ca(SbTe2)2
Alex-ID
agm096537192
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
250.06
ų
Cell a
4.4083
Å
Cell b
7.5036
Å
Cell c
7.5611
Å
α angle
88.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(SbTe2)2
Ca
1.00 · 14.3%
Sb
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-0.4799
eV/atom
Corrected total energy
-26.1725
eV
Raw total energy
-26.1725
eV

Electronic Structure

Indirect band gap
0.5868
eV
Direct band gap
0.7707
eV
DOS at Fermi level
-0.1431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Sb2Te3 CaTe

Computed at

2025-04-10 15:09:55

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: agm096537192).

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 agm096537192
data_agm096537192
_cell_length_a     4.40827
_cell_length_b     7.50357
_cell_length_c     7.56106
_cell_angle_alpha  88.88863
_cell_angle_beta   89.99734
_cell_angle_gamma  89.99756
_cell_volume       250.05550
_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
  Ca1 Ca 0.99972 0.50017 0.99941 1.00000
  Sb1 Sb 0.00028 0.99940 0.00027 1.00000
  Sb2 Sb 0.50017 0.00067 0.50002 1.00000
  Te1 Te 0.49978 0.75680 0.17346 1.00000
  Te2 Te 0.00012 0.76303 0.66575 1.00000
  Te3 Te 0.00013 0.23764 0.33372 1.00000
  Te4 Te 0.49980 0.24230 0.82737 1.00000
Get direct link