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Ac4Sn3O4

Alexandria ALEX

Alex-ID: agm005706394 · Space group: Amm2 (#38)

Basic Information

Formula
Ac4Sn3O4
Alex-ID
agm005706394
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
293.15
ų
Cell a
4.2459
Å
Cell b
8.2427
Å
Cell c
8.6686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Sn3O4
Ac
4.00 · 36.4%
Sn
3.00 · 27.3%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-2.5118
eV/atom
Corrected total energy
-75.9052
eV
Raw total energy
-73.0961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0639
eV
DOS at Fermi level
4.7424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_7_spg38

Decomposition

Ac2SnO2 AcSnO

Computed at

2023-06-29 21:52:56.229418

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: agm005706394).

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 agm005706394
data_agm005706394
_cell_length_a     4.24594
_cell_length_b     8.24266
_cell_length_c     8.66856
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.92526
_cell_volume       293.14558
_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
  Ac1 Ac 0.67298 0.34596 0.75985 1.00000
  Ac2 Ac 0.67298 0.34596 0.24015 1.00000
  Ac3 Ac 0.02382 0.04764 0.50000 1.00000
  Ac4 Ac 0.00904 0.01808 0.00000 1.00000
  Sn1 Sn 0.36405 0.72810 0.32153 1.00000
  Sn2 Sn 0.36405 0.72810 0.67847 1.00000
  Sn3 Sn 0.31133 0.62266 0.00000 1.00000
  O1 O 0.60747 0.21494 0.50000 1.00000
  O2 O 0.58779 0.17558 0.00000 1.00000
  O3 O 0.09249 0.18498 0.75498 1.00000
  O4 O 0.09249 0.18498 0.24502 1.00000
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