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AcSn(BiO4)2

Alexandria ALEX

Alex-ID: agm004900530 · Space group: Cmmm (#65)

Basic Information

Formula
AcSn(BiO4)2
Alex-ID
agm004900530
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
189.14
ų
Cell a
5.1452
Å
Cell b
5.1438
Å
Cell c
7.1535
Å
α angle
90.00
°
β angle
90.00
°
γ angle
87.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSn(BiO4)2
Ac
1.00 · 8.3%
Sn
1.00 · 8.3%
Bi
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
-2.0136
eV/atom
Corrected total energy
-79.7016
eV
Raw total energy
-74.0832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

AcSnBiO6 BiO2

Computed at

2023-01-07 10:28:47.856023

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: agm004900530).

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 agm004900530
data_agm004900530
_cell_length_a     5.14519
_cell_length_b     5.14384
_cell_length_c     7.15351
_cell_angle_alpha  89.99899
_cell_angle_beta   89.99905
_cell_angle_gamma  87.45367
_cell_volume       189.13813
_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 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.76222 1.00000
  Bi2 Bi 0.50000 0.50000 0.23778 1.00000
  O1 O 0.19395 0.80455 0.21626 1.00000
  O2 O 0.70027 0.70158 1.00000 1.00000
  O3 O 0.80603 0.19543 0.21626 1.00000
  O4 O 0.80605 0.19545 0.78374 1.00000
  O5 O 0.29973 0.29842 0.00000 1.00000
  O6 O 0.19397 0.80457 0.78374 1.00000
  O7 O 0.66978 0.67185 0.50000 1.00000
  O8 O 0.33022 0.32815 0.50000 1.00000
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