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LuCu2Bi2(SO2)2

Alexandria ALEX

Alex-ID: agm002229338 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LuCu2Bi2(SO2)2
Alex-ID
agm002229338
Elements
5
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
176.33
ų
Cell a
3.8336
Å
Cell b
3.8336
Å
Cell c
12.3010
Å
α angle
98.97
°
β angle
98.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuCu2Bi2(SO2)2
O
4.00 · 36.4%
S
2.00 · 18.2%
Lu
1.00 · 9.1%
Bi
2.00 · 18.2%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.7892
eV/atom
Corrected total energy
-68.3716
eV
Raw total energy
-64.2355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E4_3_spg12

Decomposition

CuBiSO Lu2(SO4)3 Bi6S2O15 Lu2O3 Cu

Computed at

2018-07-15 17:34:33

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: agm002229338).

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 agm002229338
data_agm002229338
_cell_length_a     3.83358
_cell_length_b     3.83358
_cell_length_c     12.30097
_cell_angle_alpha  98.97258
_cell_angle_beta   98.97252
_cell_angle_gamma  90.00264
_cell_volume       176.32698
_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
  O1 O 0.55591 0.05592 0.11166 1.00000
  O2 O 0.94409 0.44410 0.88834 1.00000
  O3 O 0.05592 0.55592 0.11166 1.00000
  O4 O 0.44409 0.94409 0.88834 1.00000
  S1 S 0.80729 0.80730 0.61457 1.00000
  S2 S 0.19272 0.19273 0.38543 1.00000
  Lu1 Lu 0.00000 0.00001 0.00000 1.00000
  Bi1 Bi 0.39569 0.39570 0.79164 1.00000
  Bi2 Bi 0.60431 0.60432 0.20836 1.00000
  Cu1 Cu 0.24995 0.75007 0.50000 1.00000
  Cu2 Cu 0.75006 0.24996 0.50000 1.00000
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