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Ca3Fe5Sn3O16

Alexandria ALEX

Alex-ID: agm005246007 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Ca3Fe5Sn3O16
Alex-ID
agm005246007
Elements
4
Sites
27
Space group
Pm (#6)
Crystal system
monoclinic
Volume
320.00
ų
Cell a
3.1306
Å
Cell b
9.3556
Å
Cell c
10.9279
Å
α angle
88.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Fe5Sn3O16
Ca
3.00 · 11.1%
Fe
5.00 · 18.5%
Sn
3.00 · 11.1%
O
16.00 · 59.3%

Energy & Stability

Energy above hull
0.1431
eV/atom
Formation energy
-2.1540
eV/atom
Corrected total energy
-197.8178
eV
Raw total energy
-172.9161
eV

Electronic Structure

Indirect band gap
1.3023
eV
Direct band gap
1.3313
eV
DOS at Fermi level
-0.0020
Total magnetisation
13.9746
μB

Additional Information

Prototype ID

A3B3C5D16_2_spg6

Decomposition

Ca2Sn3O8 Fe2SnO4 Ca(FeO2)2 Fe2O3

Computed at

2023-05-11 02:37:00.411572

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: agm005246007).

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 agm005246007
data_agm005246007
_cell_length_a     3.13060
_cell_length_b     9.35559
_cell_length_c     10.92792
_cell_angle_alpha  88.86467
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.00095
_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 0.73888 0.14669 1.00000
  Ca2 Ca 0.50000 0.26007 0.85338 1.00000
  Ca3 Ca 0.00000 0.24169 0.33634 1.00000
  Fe1 Fe 0.00000 0.57678 0.89624 1.00000
  Fe2 Fe 0.00000 0.55731 0.37630 1.00000
  Fe3 Fe 0.50000 0.41349 0.10759 1.00000
  Fe4 Fe 0.00000 0.08216 0.60612 1.00000
  Fe5 Fe 0.00000 0.06344 0.11517 1.00000
  Sn1 Sn 0.50000 0.92766 0.88450 1.00000
  Sn2 Sn 0.50000 0.90293 0.40755 1.00000
  Sn3 Sn 0.50000 0.45573 0.60787 1.00000
  O1 O 0.00000 0.96349 0.28783 1.00000
  O2 O 0.50000 0.91010 0.07347 1.00000
  O3 O 0.00000 0.88550 0.53042 1.00000
  O4 O 0.00000 0.78974 0.85247 1.00000
  O5 O 0.50000 0.69476 0.33309 1.00000
  O6 O 0.50000 0.61299 0.01906 1.00000
  O7 O 0.00000 0.58503 0.55179 1.00000
  O8 O 0.50000 0.51279 0.78838 1.00000
  O9 O 0.00000 0.48280 0.21404 1.00000
  O10 O 0.50000 0.42292 0.41565 1.00000
  O11 O 0.00000 0.37798 0.97930 1.00000
  O12 O 0.00000 0.30278 0.65612 1.00000
  O13 O 0.50000 0.21582 0.17415 1.00000
  O14 O 0.50000 0.12049 0.47669 1.00000
  O15 O 0.00000 0.08250 0.92386 1.00000
  O16 O 0.50000 0.04597 0.71873 1.00000
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