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Ca3In2Bi3

Alexandria ALEX

Alex-ID: agm010084754 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ca3In2Bi3
Alex-ID
agm010084754
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
536.69
ų
Cell a
9.6631
Å
Cell b
9.6631
Å
Cell c
6.6367
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3In2Bi3
Ca
6.00 · 37.5%
In
4.00 · 25.0%
Bi
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
-0.4808
eV/atom
Corrected total energy
-54.0700
eV
Raw total energy
-54.0700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
7.5416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Ca5(InBi3)2 Ca11Bi10 In

Computed at

2024-03-03 04:37:23.327601

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: agm010084754).

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 agm010084754
data_agm010084754
_cell_length_a     9.66313
_cell_length_b     9.66313
_cell_length_c     6.63675
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       536.68786
_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 0.30689 0.00000 0.75000 1.00000
  Ca2 Ca 0.69311 0.69311 0.75000 1.00000
  Ca3 Ca 0.00000 0.30689 0.75000 1.00000
  Ca4 Ca 0.69311 0.00000 0.25000 1.00000
  Ca5 Ca 0.30689 0.30689 0.25000 1.00000
  Ca6 Ca 0.00000 0.69311 0.25000 1.00000
  In1 In 0.33333 0.66667 0.00000 1.00000
  In2 In 0.66667 0.33333 0.50000 1.00000
  In3 In 0.66667 0.33333 0.00000 1.00000
  In4 In 0.33333 0.66667 0.50000 1.00000
  Bi1 Bi 0.64116 0.00000 0.75000 1.00000
  Bi2 Bi 0.35884 0.35884 0.75000 1.00000
  Bi3 Bi 0.00000 0.64116 0.75000 1.00000
  Bi4 Bi 0.35884 0.00000 0.25000 1.00000
  Bi5 Bi 0.64116 0.64116 0.25000 1.00000
  Bi6 Bi 0.00000 0.35884 0.25000 1.00000
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