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Ca2Sc2Bi5

Alexandria ALEX

Alex-ID: agm010058136 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Ca2Sc2Bi5
Alex-ID
agm010058136
Elements
3
Sites
18
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
556.62
ų
Cell a
9.8112
Å
Cell b
9.8112
Å
Cell c
6.5079
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sc2Bi5
Ca
4.00 · 22.2%
Sc
4.00 · 22.2%
Bi
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1533
eV/atom
Formation energy
-0.4997
eV/atom
Corrected total energy
-81.1390
eV
Raw total energy
-81.1390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0615
eV
DOS at Fermi level
10.5664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_383_spg69

Decomposition

Ca11Bi10 ScBi CaBi2

Computed at

2024-03-23 15:04:07.703185

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: agm010058136).

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 agm010058136
data_agm010058136
_cell_length_a     9.81124
_cell_length_b     9.81124
_cell_length_c     6.50793
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.31279
_cell_volume       556.61607
_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 0.81581 0.18419 0.00056 1.00000
  Ca2 Ca 0.31581 0.68419 0.49944 1.00000
  Ca3 Ca 0.18419 0.81581 0.99944 1.00000
  Ca4 Ca 0.68419 0.31581 0.50056 1.00000
  Sc1 Sc 0.75011 0.74989 0.75000 1.00000
  Sc2 Sc 0.24989 0.25011 0.25000 1.00000
  Sc3 Sc 0.74989 0.75011 0.25000 1.00000
  Sc4 Sc 0.25011 0.24989 0.75000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Bi3 Bi 0.50905 0.80080 0.99960 1.00000
  Bi4 Bi 0.19920 0.49095 0.99960 1.00000
  Bi5 Bi 0.69920 0.99095 0.50040 1.00000
  Bi6 Bi 0.00905 0.30080 0.50040 1.00000
  Bi7 Bi 0.49095 0.19920 0.00040 1.00000
  Bi8 Bi 0.80080 0.50905 0.00040 1.00000
  Bi9 Bi 0.30080 0.00905 0.49960 1.00000
  Bi10 Bi 0.99095 0.69920 0.49960 1.00000
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