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CaSnSb2

Alexandria ALEX

Alex-ID: agm002812554 · Space group: I-42d (#122)

Basic Information

Formula
CaSnSb2
Alex-ID
agm002812554
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
312.40
ų
Cell a
7.4508
Å
Cell b
7.4508
Å
Cell c
7.7087
Å
α angle
61.10
°
β angle
61.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSnSb2
Sb
4.00 · 50.0%
Ca
2.00 · 25.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1752
eV/atom
Formation energy
-0.2981
eV/atom
Corrected total energy
-30.8842
eV
Raw total energy
-30.8842
eV

Electronic Structure

Indirect band gap
0.6535
eV
Direct band gap
0.7156
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_784_spg122

Decomposition

CaSb2 Ca(SnSb)2

Computed at

2016-03-19 02:05:33

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: agm002812554).

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 agm002812554
data_agm002812554
_cell_length_a     7.45083
_cell_length_b     7.45083
_cell_length_c     7.70869
_cell_angle_alpha  61.10049
_cell_angle_beta   61.10049
_cell_angle_gamma  90.00000
_cell_volume       312.39892
_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
  Sb1 Sb 0.65954 0.12500 0.25000 1.00000
  Sb2 Sb 0.09046 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.34046 0.75000 1.00000
  Sb4 Sb 0.87500 0.90954 0.75000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.75000 0.25000 0.50000 1.00000
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