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Sr2Ca3Sn4

Alexandria ALEX

Alex-ID: agm005681469 · Space group: P2_1/c (#14)

Basic Information

Formula
Sr2Ca3Sn4
Alex-ID
agm005681469
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
592.67
ų
Cell a
8.2579
Å
Cell b
8.7247
Å
Cell c
8.6105
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca3Sn4
Sr
4.00 · 22.2%
Ca
6.00 · 33.3%
Sn
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.6606
eV/atom
Corrected total energy
-62.6844
eV
Raw total energy
-62.6844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0376
eV
DOS at Fermi level
18.1028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

SrCaSn CaSn SrSn

Computed at

2023-06-26 19:54:04.764810

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: agm005681469).

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 agm005681469
data_agm005681469
_cell_length_a     8.25794
_cell_length_b     8.72466
_cell_length_c     8.61052
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.18723
_cell_volume       592.66564
_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 0.56944 0.19484 0.32528 1.00000
  Sr2 Sr 0.93056 0.80516 0.82528 1.00000
  Sr3 Sr 0.43056 0.80516 0.67472 1.00000
  Sr4 Sr 0.06944 0.19484 0.17472 1.00000
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.74842 0.24798 0.82424 1.00000
  Ca4 Ca 0.75158 0.75202 0.32424 1.00000
  Ca5 Ca 0.25158 0.75202 0.17576 1.00000
  Ca6 Ca 0.24842 0.24798 0.67576 1.00000
  Sn1 Sn 0.86501 0.07538 0.53235 1.00000
  Sn2 Sn 0.63499 0.92462 0.03235 1.00000
  Sn3 Sn 0.13499 0.92462 0.46765 1.00000
  Sn4 Sn 0.36501 0.07538 0.96765 1.00000
  Sn5 Sn 0.87687 0.49755 0.12246 1.00000
  Sn6 Sn 0.62313 0.50245 0.62246 1.00000
  Sn7 Sn 0.12313 0.50245 0.87754 1.00000
  Sn8 Sn 0.37687 0.49755 0.37754 1.00000
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