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Ca3Sn2S7

Alexandria ALEX

Alex-ID: agm005255844 · Space group: Cccm (#66)

Alexandria Database API

Basic Information

Formula
Ca3Sn2S7
Alex-ID
agm005255844
Elements
3
Sites
24
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
604.62
ų
Cell a
12.9845
Å
Cell b
12.9845
Å
Cell c
6.9881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Sn2S7
Ca
6.00 · 25.0%
Sn
4.00 · 16.7%
S
14.00 · 58.3%

Energy & Stability

Energy above hull
0.3076
eV/atom
Formation energy
-1.3498
eV/atom
Corrected total energy
-118.2034
eV
Raw total energy
-108.9149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0644
eV
DOS at Fermi level
6.3764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_83_spg66

Decomposition

Ca2SnS4 SnS2

Computed at

2023-05-10 05:45:53.487490

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: agm005255844).

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 agm005255844
data_agm005255844
_cell_length_a     12.98446
_cell_length_b     12.98446
_cell_length_c     6.98810
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.12391
_cell_volume       604.61542
_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 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  Ca3 Ca 0.16822 0.29531 0.50000 1.00000
  Ca4 Ca 0.83178 0.70469 0.50000 1.00000
  Ca5 Ca 0.70469 0.83178 0.00000 1.00000
  Ca6 Ca 0.29531 0.16822 0.00000 1.00000
  Sn1 Sn 0.38372 0.09725 0.50000 1.00000
  Sn2 Sn 0.61628 0.90275 0.50000 1.00000
  Sn3 Sn 0.90275 0.61628 0.00000 1.00000
  Sn4 Sn 0.09725 0.38372 0.00000 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
  S2 S 0.00000 0.50000 0.00000 1.00000
  S3 S 0.17729 0.82271 0.75000 1.00000
  S4 S 0.82271 0.17729 0.75000 1.00000
  S5 S 0.82271 0.17729 0.25000 1.00000
  S6 S 0.17729 0.82271 0.25000 1.00000
  S7 S 0.20923 0.11690 0.50000 1.00000
  S8 S 0.79077 0.88310 0.50000 1.00000
  S9 S 0.88310 0.79077 0.00000 1.00000
  S10 S 0.11690 0.20923 0.00000 1.00000
  S11 S 0.38079 0.61921 0.75000 1.00000
  S12 S 0.61921 0.38079 0.75000 1.00000
  S13 S 0.61921 0.38079 0.25000 1.00000
  S14 S 0.38079 0.61921 0.25000 1.00000
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