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Ca3ScBi3

Alexandria ALEX

Alex-ID: agm003545504 · Space group: C2/m (#12)

Basic Information

Formula
Ca3ScBi3
Alex-ID
agm003545504
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
499.25
ų
Cell a
8.2757
Å
Cell b
8.2757
Å
Cell c
8.0142
Å
α angle
94.26
°
β angle
94.26
°
γ angle
113.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3ScBi3
Ca
6.00 · 42.9%
Sc
2.00 · 14.3%
Bi
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.7006
eV/atom
Corrected total energy
-57.7700
eV
Raw total energy
-57.7700
eV

Electronic Structure

Indirect band gap
0.5026
eV
Direct band gap
0.6103
eV
DOS at Fermi level
-0.1137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_316_spg12

Decomposition

Ca16Bi11 Sc5Bi3 ScBi

Computed at

2022-03-23 08:30:03.952835

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: agm003545504).

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 agm003545504
data_agm003545504
_cell_length_a     8.27568
_cell_length_b     8.27568
_cell_length_c     8.01417
_cell_angle_alpha  94.25793
_cell_angle_beta   94.25793
_cell_angle_gamma  113.36084
_cell_volume       499.24923
_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
  Ca1 Ca 0.59191 0.59191 0.33822 1.00000
  Ca2 Ca 0.16170 0.83830 0.50000 1.00000
  Ca3 Ca 0.83830 0.16170 0.50000 1.00000
  Ca4 Ca 0.22015 0.77985 0.00000 1.00000
  Ca5 Ca 0.77985 0.22015 0.00000 1.00000
  Ca6 Ca 0.40809 0.40809 0.66178 1.00000
  Sc1 Sc 0.80677 0.80677 0.85003 1.00000
  Sc2 Sc 0.19323 0.19323 0.14997 1.00000
  Bi1 Bi 0.89043 0.89043 0.21126 1.00000
  Bi2 Bi 0.84637 0.50317 0.71206 1.00000
  Bi3 Bi 0.50317 0.84637 0.71206 1.00000
  Bi4 Bi 0.15363 0.49683 0.28794 1.00000
  Bi5 Bi 0.49683 0.15363 0.28794 1.00000
  Bi6 Bi 0.10957 0.10957 0.78874 1.00000
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