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CaSi4SnO10

Alexandria ALEX

Alex-ID: agm003276151 · Space group: P4/ncc (#130)

Alexandria Database API

Basic Information

Formula
CaSi4SnO10
Alex-ID
agm003276151
Elements
4
Sites
64
Space group
P4/ncc (#130)
Crystal system
tetragonal
Volume
910.91
ų
Cell a
7.5593
Å
Cell b
7.5593
Å
Cell c
15.9409
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSi4SnO10
Ca
4.00 · 6.3%
Si
16.00 · 25.0%
Sn
4.00 · 6.3%
O
40.00 · 62.5%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-3.0747
eV/atom
Corrected total energy
-505.8957
eV
Raw total energy
-477.8041
eV

Electronic Structure

Indirect band gap
3.4152
eV
Direct band gap
3.4249
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D10_0_spg130

Decomposition

CaSiO3 SiO2 SnO

Computed at

2022-05-05 01:41:34.069796

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: agm003276151).

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 agm003276151
data_agm003276151
_cell_length_a     7.55931
_cell_length_b     7.55931
_cell_length_c     15.94085
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       910.91014
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.15963 0.24757 0.65280 1.00000
  Si2 Si 0.84037 0.75243 0.65280 1.00000
  Si3 Si 0.24757 0.15963 0.84720 1.00000
  Si4 Si 0.74757 0.34037 0.65280 1.00000
  Si5 Si 0.25243 0.65963 0.65280 1.00000
  Si6 Si 0.34037 0.74757 0.84720 1.00000
  Si7 Si 0.65963 0.25243 0.84720 1.00000
  Si8 Si 0.75243 0.84037 0.84720 1.00000
  Si9 Si 0.34037 0.25243 0.34720 1.00000
  Si10 Si 0.65963 0.74757 0.34720 1.00000
  Si11 Si 0.25243 0.34037 0.15280 1.00000
  Si12 Si 0.75243 0.15963 0.34720 1.00000
  Si13 Si 0.24757 0.84037 0.34720 1.00000
  Si14 Si 0.15963 0.75243 0.15280 1.00000
  Si15 Si 0.84037 0.24757 0.15280 1.00000
  Si16 Si 0.74757 0.65963 0.15280 1.00000
  Sn1 Sn 0.50000 0.00000 0.53891 1.00000
  Sn2 Sn 0.00000 0.50000 0.96109 1.00000
  Sn3 Sn 0.00000 0.50000 0.46109 1.00000
  Sn4 Sn 0.50000 0.00000 0.03891 1.00000
  O1 O 0.23179 0.10443 0.58591 1.00000
  O2 O 0.76821 0.89557 0.58591 1.00000
  O3 O 0.10443 0.23179 0.91409 1.00000
  O4 O 0.60443 0.26821 0.58591 1.00000
  O5 O 0.39557 0.73179 0.58591 1.00000
  O6 O 0.26821 0.60443 0.91409 1.00000
  O7 O 0.73179 0.39557 0.91409 1.00000
  O8 O 0.89557 0.76821 0.91409 1.00000
  O9 O 0.26821 0.39557 0.41409 1.00000
  O10 O 0.73179 0.60443 0.41409 1.00000
  O11 O 0.39557 0.26821 0.08591 1.00000
  O12 O 0.89557 0.23179 0.41409 1.00000
  O13 O 0.10443 0.76821 0.41409 1.00000
  O14 O 0.23179 0.89557 0.08591 1.00000
  O15 O 0.76821 0.10443 0.08591 1.00000
  O16 O 0.25561 0.05550 0.36462 1.00000
  O17 O 0.60443 0.73179 0.08591 1.00000
  O18 O 0.75561 0.55550 0.63538 1.00000
  O19 O 0.44450 0.24439 0.86462 1.00000
  O20 O 0.94450 0.25561 0.63538 1.00000
  O21 O 0.05550 0.74439 0.63538 1.00000
  O22 O 0.25561 0.94450 0.86462 1.00000
  O23 O 0.74439 0.05550 0.86462 1.00000
  O24 O 0.55550 0.75561 0.86462 1.00000
  O25 O 0.69474 0.69474 0.25000 1.00000
  O26 O 0.80526 0.19474 0.25000 1.00000
  O27 O 0.19474 0.80526 0.25000 1.00000
  O28 O 0.30526 0.30526 0.25000 1.00000
  O29 O 0.80526 0.80526 0.75000 1.00000
  O30 O 0.69474 0.30526 0.75000 1.00000
  O31 O 0.30526 0.69474 0.75000 1.00000
  O32 O 0.19474 0.19474 0.75000 1.00000
  O33 O 0.94450 0.74439 0.13538 1.00000
  O34 O 0.75561 0.44450 0.13538 1.00000
  O35 O 0.24439 0.55550 0.13538 1.00000
  O36 O 0.44450 0.75561 0.36462 1.00000
  O37 O 0.55550 0.24439 0.36462 1.00000
  O38 O 0.05550 0.25561 0.13538 1.00000
  O39 O 0.74439 0.94450 0.36462 1.00000
  O40 O 0.24439 0.44450 0.63538 1.00000
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