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SrCaSn2

Alexandria ALEX

Alex-ID: agm002812611 · Space group: I-42d (#122)

Basic Information

Formula
SrCaSn2
Alex-ID
agm002812611
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
268.86
ų
Cell a
8.8203
Å
Cell b
8.8203
Å
Cell c
7.1304
Å
α angle
51.79
°
β angle
51.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaSn2
Sr
2.00 · 25.0%
Ca
2.00 · 25.0%
Sn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4195
eV/atom
Formation energy
-0.2448
eV/atom
Corrected total energy
-25.3529
eV
Raw total energy
-25.3529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

CaSn SrSn

Computed at

2016-12-19 04:06:03

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: agm002812611).

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 agm002812611
data_agm002812611
_cell_length_a     8.82035
_cell_length_b     8.82035
_cell_length_c     7.13037
_cell_angle_alpha  51.79291
_cell_angle_beta   51.79291
_cell_angle_gamma  90.00000
_cell_volume       268.86001
_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
  Sr2 Sr 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 0.61160 0.12500 0.25000 1.00000
  Sn2 Sn 0.13840 0.62500 0.25000 1.00000
  Sn3 Sn 0.37500 0.38840 0.75000 1.00000
  Sn4 Sn 0.87500 0.86160 0.75000 1.00000
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