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Ca2Y5Bi3C2

Alexandria ALEX

Alex-ID: agm016100016 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Y5Bi3C2
Alex-ID
agm016100016
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
317.92
ų
Cell a
13.5696
Å
Cell b
13.5696
Å
Cell c
13.5696
Å
α angle
159.10
°
β angle
159.10
°
γ angle
29.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Y5Bi3C2
Ca
2.00 · 16.7%
Y
5.00 · 41.7%
Bi
3.00 · 25.0%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.6779
eV/atom
Corrected total energy
-74.5452
eV
Raw total energy
-74.5452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
5.2371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D5_6_spg12

Decomposition

Ca2Y2Bi2C Y3BiC

Computed at

2024-10-04 02:53:06.018144

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: agm016100016).

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 agm016100016
data_agm016100016
_cell_length_a     13.56961
_cell_length_b     13.56961
_cell_length_c     13.56961
_cell_angle_alpha  159.09572
_cell_angle_beta   159.09572
_cell_angle_gamma  29.73189
_cell_volume       317.92100
_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 0.69402 0.69402 0.00000 1.00000
  Ca2 Ca 0.30598 0.30598 0.00000 1.00000
  Y1 Y 0.59438 0.09438 0.50000 1.00000
  Y2 Y 0.40562 0.90562 0.50000 1.00000
  Y3 Y 0.09438 0.59438 0.50000 1.00000
  Y4 Y 0.90562 0.40562 0.50000 1.00000
  Y5 Y 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.18014 0.18014 0.00000 1.00000
  Bi2 Bi 0.81986 0.81986 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  C1 C 0.40788 0.40788 0.00000 1.00000
  C2 C 0.59212 0.59212 0.00000 1.00000
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