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Sc3BiS2

Alexandria ALEX

Alex-ID: agm005804053 · Space group: Cmcm (#63)

Basic Information

Formula
Sc3BiS2
Alex-ID
agm005804053
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
266.42
ų
Cell a
3.6695
Å
Cell b
7.1870
Å
Cell c
10.4485
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3BiS2
Sc
6.00 · 50.0%
Bi
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2598
eV/atom
Formation energy
-1.4451
eV/atom
Corrected total energy
-79.6025
eV
Raw total energy
-76.9487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
8.8679
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C3_1467_spg63

Decomposition

ScBi ScS

Computed at

2023-08-25 03:36:03.791129

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: agm005804053).

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 agm005804053
data_agm005804053
_cell_length_a     3.66951
_cell_length_b     7.18698
_cell_length_c     10.44846
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  104.79070
_cell_volume       266.42389
_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
  Sc1 Sc 0.63354 0.26707 0.02284 1.00000
  Sc2 Sc 0.03051 0.06101 0.75000 1.00000
  Sc3 Sc 0.63354 0.26707 0.47716 1.00000
  Sc4 Sc 0.96949 0.93899 0.25000 1.00000
  Sc5 Sc 0.36646 0.73293 0.97716 1.00000
  Sc6 Sc 0.36646 0.73293 0.52284 1.00000
  Bi1 Bi 0.28792 0.57584 0.25000 1.00000
  Bi2 Bi 0.71208 0.42416 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.59008 0.18017 0.25000 1.00000
  S4 S 0.40992 0.81983 0.75000 1.00000
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