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CuSnO12

Alexandria ALEX

Alex-ID: agm005273556 · Space group: P4_2/nnm (#134)

Alexandria Database API

Basic Information

Formula
CuSnO12
Alex-ID
agm005273556
Elements
3
Sites
28
Space group
P4_2/nnm (#134)
Crystal system
tetragonal
Volume
662.98
ų
Cell a
9.0800
Å
Cell b
9.0800
Å
Cell c
8.0413
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSnO12
Cu
2.00 · 7.1%
Sn
2.00 · 7.1%
O
24.00 · 85.7%

Energy & Stability

Energy above hull
0.2676
eV/atom
Formation energy
-0.4992
eV/atom
Corrected total energy
-149.3011
eV
Raw total energy
-132.4461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4277
Total magnetisation
18.0441
μB

Additional Information

Prototype ID

ABC12_11_spg134

Decomposition

SnO6 CuO5 O2

Computed at

2023-05-11 22:04:02.360778

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: agm005273556).

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 agm005273556
data_agm005273556
_cell_length_a     9.08001
_cell_length_b     9.08001
_cell_length_c     8.04134
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       662.98113
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  O1 O 0.44194 0.55806 0.27289 1.00000
  O2 O 0.55806 0.44194 0.27289 1.00000
  O3 O 0.94194 0.94194 0.77289 1.00000
  O4 O 0.55806 0.55806 0.72711 1.00000
  O5 O 0.05806 0.94194 0.22711 1.00000
  O6 O 0.05806 0.05806 0.77289 1.00000
  O7 O 0.44194 0.44194 0.72711 1.00000
  O8 O 0.94194 0.05806 0.22711 1.00000
  O9 O 0.05392 0.33958 0.04690 1.00000
  O10 O 0.94608 0.66042 0.04690 1.00000
  O11 O 0.16042 0.55392 0.54690 1.00000
  O12 O 0.94608 0.33958 0.95310 1.00000
  O13 O 0.44608 0.16042 0.45310 1.00000
  O14 O 0.83958 0.44608 0.54690 1.00000
  O15 O 0.05392 0.66042 0.95310 1.00000
  O16 O 0.55392 0.83958 0.45310 1.00000
  O17 O 0.83958 0.55392 0.45310 1.00000
  O18 O 0.33958 0.94608 0.95310 1.00000
  O19 O 0.16042 0.44608 0.45310 1.00000
  O20 O 0.66042 0.05392 0.95310 1.00000
  O21 O 0.55392 0.16042 0.54690 1.00000
  O22 O 0.44608 0.83958 0.54690 1.00000
  O23 O 0.33958 0.05392 0.04690 1.00000
  O24 O 0.66042 0.94608 0.04690 1.00000
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