Navigation

HEAS Data Platform · Materials Science Database

CaCrSn2

Alexandria ALEX

Alex-ID: agm002811404 · Space group: I-42d (#122)

Basic Information

Formula
CaCrSn2
Alex-ID
agm002811404
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
244.12
ų
Cell a
5.3379
Å
Cell b
5.3379
Å
Cell c
9.3622
Å
α angle
73.44
°
β angle
73.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCrSn2
Cr
2.00 · 25.0%
Ca
2.00 · 25.0%
Sn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7921
eV/atom
Formation energy
0.4381
eV/atom
Corrected total energy
-35.7571
eV
Raw total energy
-35.7571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
4.1720
Total magnetisation
0.0077
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

CaSn3 Cr CaSn

Computed at

2016-12-19 06:45:33

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: agm002811404).

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 agm002811404
data_agm002811404
_cell_length_a     5.33792
_cell_length_b     5.33792
_cell_length_c     9.36218
_cell_angle_alpha  73.43643
_cell_angle_beta   73.43643
_cell_angle_gamma  90.00000
_cell_volume       244.12021
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.76503 0.12500 0.25000 1.00000
  Sn2 Sn 0.98497 0.62500 0.25000 1.00000
  Sn3 Sn 0.37500 0.23497 0.75000 1.00000
  Sn4 Sn 0.87500 0.01503 0.75000 1.00000
Get direct link