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Ca3Y5Bi8

Alexandria ALEX

Alex-ID: agm009036366 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Y5Bi8
Alex-ID
agm009036366
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
527.55
ų
Cell a
9.1295
Å
Cell b
9.1295
Å
Cell c
9.1295
Å
α angle
59.14
°
β angle
59.14
°
γ angle
59.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Y5Bi8
Ca
3.00 · 18.8%
Y
5.00 · 31.3%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-0.7911
eV/atom
Corrected total energy
-82.0264
eV
Raw total energy
-82.0264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

Ca11Bi10 YBi CaBi2

Computed at

2024-04-21 09:59:21.274108

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: agm009036366).

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 agm009036366
data_agm009036366
_cell_length_a     9.12946
_cell_length_b     9.12946
_cell_length_c     9.12946
_cell_angle_alpha  59.14385
_cell_angle_beta   59.14385
_cell_angle_gamma  59.14385
_cell_volume       527.54839
_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 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.50000 0.50000 0.00000 1.00000
  Y5 Y 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.74383 0.25009 0.25009 1.00000
  Bi2 Bi 0.25009 0.74383 0.25009 1.00000
  Bi3 Bi 0.25009 0.25009 0.74383 1.00000
  Bi4 Bi 0.74628 0.74628 0.74628 1.00000
  Bi5 Bi 0.25617 0.74991 0.74991 1.00000
  Bi6 Bi 0.74991 0.25617 0.74991 1.00000
  Bi7 Bi 0.74991 0.74991 0.25617 1.00000
  Bi8 Bi 0.25372 0.25372 0.25372 1.00000
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