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CaSnAs

Alexandria ALEX

Alex-ID: agm005620060 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CaSnAs
Alex-ID
agm005620060
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
153.70
ų
Cell a
6.1880
Å
Cell b
5.1617
Å
Cell c
5.1617
Å
α angle
111.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSnAs
Ca
2.00 · 33.3%
Sn
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1812
eV/atom
Formation energy
-0.5579
eV/atom
Corrected total energy
-24.6561
eV
Raw total energy
-24.6561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0734
eV
DOS at Fermi level
2.3924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

CaSnAs

Computed at

2023-06-17 01:31:33.676586

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: agm005620060).

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 agm005620060
data_agm005620060
_cell_length_a     6.18802
_cell_length_b     5.16167
_cell_length_c     5.16167
_cell_angle_alpha  111.20550
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.70298
_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 0.25000 0.65667 0.34333 1.00000
  Ca2 Ca 0.75000 0.34333 0.65667 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  As1 As 0.25000 0.30528 0.69472 1.00000
  As2 As 0.75000 0.69472 0.30528 1.00000
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