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Ca3InBi3

Alexandria ALEX

Alex-ID: agm003547342 · Space group: P6_3/m (#176)

Basic Information

Formula
Ca3InBi3
Alex-ID
agm003547342
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
531.63
ų
Cell a
6.5550
Å
Cell b
9.6773
Å
Cell c
9.6773
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3InBi3
Ca
6.00 · 42.9%
In
2.00 · 14.3%
Bi
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
-0.5497
eV/atom
Corrected total energy
-48.5325
eV
Raw total energy
-48.5325
eV

Electronic Structure

Indirect band gap
0.4015
eV
Direct band gap
0.9268
eV
DOS at Fermi level
0.2181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_42_spg176

Decomposition

Ca5(InBi3)2 Ca11Bi10 In

Computed at

2022-03-23 08:25:39.481355

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: agm003547342).

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 agm003547342
data_agm003547342
_cell_length_a     6.55495
_cell_length_b     9.67727
_cell_length_c     9.67727
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       531.62561
_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 0.75000 0.68160 0.63489 1.00000
  Ca2 Ca 0.75000 0.36511 0.04671 1.00000
  Ca3 Ca 0.75000 0.95329 0.31840 1.00000
  Ca4 Ca 0.25000 0.31840 0.36511 1.00000
  Ca5 Ca 0.25000 0.63489 0.95329 1.00000
  Ca6 Ca 0.25000 0.04671 0.68160 1.00000
  In1 In 0.25000 0.66667 0.33333 1.00000
  In2 In 0.75000 0.33333 0.66667 1.00000
  Bi1 Bi 0.25000 0.69823 0.64772 1.00000
  Bi2 Bi 0.25000 0.35228 0.05052 1.00000
  Bi3 Bi 0.25000 0.94948 0.30177 1.00000
  Bi4 Bi 0.75000 0.30177 0.35228 1.00000
  Bi5 Bi 0.75000 0.64772 0.94948 1.00000
  Bi6 Bi 0.75000 0.05052 0.69823 1.00000
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