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Ca(YBi)3

Alexandria ALEX

Alex-ID: agm003548263 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ca(YBi)3
Alex-ID
agm003548263
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
464.43
ų
Cell a
9.2169
Å
Cell b
9.2169
Å
Cell c
8.2564
Å
α angle
56.07
°
β angle
56.07
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(YBi)3
Ca
2.00 · 14.3%
Y
6.00 · 42.9%
Bi
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
-0.7070
eV/atom
Corrected total energy
-75.9660
eV
Raw total energy
-75.9660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
7.9996
Total magnetisation
1.3020
μB

Additional Information

Prototype ID

AB3C3_300_spg148

Decomposition

Ca3YBi3 Y5Bi3 YBi

Computed at

2022-03-23 08:52:02.282428

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: agm003548263).

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 agm003548263
data_agm003548263
_cell_length_a     9.21693
_cell_length_b     9.21693
_cell_length_c     8.25640
_cell_angle_alpha  56.07077
_cell_angle_beta   56.07077
_cell_angle_gamma  60.00000
_cell_volume       464.43177
_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 0.33364 0.33364 0.99909 1.00000
  Ca2 Ca 0.66636 0.66636 0.00091 1.00000
  Y1 Y 0.33478 0.83120 0.74776 1.00000
  Y2 Y 0.83120 0.08626 0.74776 1.00000
  Y3 Y 0.08626 0.33478 0.74776 1.00000
  Y4 Y 0.91374 0.66522 0.25224 1.00000
  Y5 Y 0.16880 0.91374 0.25224 1.00000
  Y6 Y 0.66522 0.16880 0.25224 1.00000
  Bi1 Bi 0.30187 0.52796 0.25041 1.00000
  Bi2 Bi 0.91976 0.30187 0.25041 1.00000
  Bi3 Bi 0.52796 0.91976 0.25041 1.00000
  Bi4 Bi 0.47204 0.08024 0.74959 1.00000
  Bi5 Bi 0.08024 0.69813 0.74959 1.00000
  Bi6 Bi 0.69813 0.47204 0.74959 1.00000
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