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InCuBi2S5

Alexandria ALEX

Alex-ID: agm005157724 · Space group: Cmc2_1 (#36)

Basic Information

Formula
InCuBi2S5
Alex-ID
agm005157724
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
419.43
ų
Cell a
3.9174
Å
Cell b
8.7182
Å
Cell c
12.6031
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCuBi2S5
In
2.00 · 11.1%
Cu
2.00 · 11.1%
Bi
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-0.7256
eV/atom
Corrected total energy
-83.7178
eV
Raw total energy
-77.0832
eV

Electronic Structure

Indirect band gap
0.6411
eV
Direct band gap
0.6411
eV
DOS at Fermi level
-0.0939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

InCuS2 Bi2S3

Computed at

2023-01-19 13:53:12.299217

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: agm005157724).

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 agm005157724
data_agm005157724
_cell_length_a     3.91743
_cell_length_b     8.71818
_cell_length_c     12.60313
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.98350
_cell_volume       419.42921
_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
  In1 In 0.79431 0.58862 0.49232 1.00000
  In2 In 0.20569 0.41138 0.99232 1.00000
  Cu1 Cu 0.49589 0.99177 0.98548 1.00000
  Cu2 Cu 0.50411 0.00823 0.48548 1.00000
  Bi1 Bi 0.90092 0.80185 0.74853 1.00000
  Bi2 Bi 0.14291 0.28583 0.69811 1.00000
  Bi3 Bi 0.09908 0.19815 0.24853 1.00000
  Bi4 Bi 0.85709 0.71417 0.19811 1.00000
  S1 S 0.36607 0.73214 0.04933 1.00000
  S2 S 0.72064 0.44128 0.85867 1.00000
  S3 S 0.50312 0.00624 0.80234 1.00000
  S4 S 0.29277 0.58554 0.64563 1.00000
  S5 S 0.94491 0.88982 0.54356 1.00000
  S6 S 0.63393 0.26786 0.54933 1.00000
  S7 S 0.27936 0.55872 0.35867 1.00000
  S8 S 0.49688 0.99376 0.30234 1.00000
  S9 S 0.70723 0.41446 0.14563 1.00000
  S10 S 0.05509 0.11018 0.04356 1.00000
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