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HEAS Data Platform · Materials Science Database

Y4SiBiC

Alexandria ALEX

Alex-ID: agm005057258 · Space group: Cmcm (#63)

Basic Information

Formula
Y4SiBiC
Alex-ID
agm005057258
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
354.56
ų
Cell a
6.7470
Å
Cell b
6.7639
Å
Cell c
8.4700
Å
α angle
90.00
°
β angle
113.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4SiBiC
Y
8.00 · 57.1%
Si
2.00 · 14.3%
Bi
2.00 · 14.3%
C
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.5977
eV/atom
Corrected total energy
-97.1281
eV
Raw total energy
-97.1281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

Y15Si9C Y5Bi3C Y3BiC Y4C5

Computed at

2022-07-15 09:53:22.087701

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: agm005057258).

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 agm005057258
data_agm005057258
_cell_length_a     6.74700
_cell_length_b     6.76394
_cell_length_c     8.47000
_cell_angle_alpha  90.00000
_cell_angle_beta   113.47120
_cell_angle_gamma  90.00000
_cell_volume       354.55730
_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
  Y1 Y 0.91791 0.25000 0.83582 1.00000
  Y2 Y 0.40493 0.75000 0.80986 1.00000
  Y3 Y 0.08209 0.75000 0.16418 1.00000
  Y4 Y 0.59507 0.25000 0.19014 1.00000
  Y5 Y 0.50000 0.50000 0.50000 1.00000
  Y6 Y 0.00000 0.00000 0.50000 1.00000
  Y7 Y 0.50000 0.00000 0.50000 1.00000
  Y8 Y 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.11532 0.25000 0.23065 1.00000
  Si2 Si 0.88468 0.75000 0.76935 1.00000
  Bi1 Bi 0.60406 0.75000 0.20813 1.00000
  Bi2 Bi 0.39594 0.25000 0.79187 1.00000
  C1 C 0.24582 0.75000 0.49164 1.00000
  C2 C 0.75418 0.25000 0.50836 1.00000
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