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Y2BiC

Alexandria ALEX

Alex-ID: agm005686699 · Space group: Pnma (#62)

Basic Information

Formula
Y2BiC
Alex-ID
agm005686699
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
369.49
ų
Cell a
4.8379
Å
Cell b
6.8801
Å
Cell c
11.1008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2BiC
Y
8.00 · 50.0%
Bi
4.00 · 25.0%
C
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1751
eV/atom
Formation energy
-0.4527
eV/atom
Corrected total energy
-111.3672
eV
Raw total energy
-111.3672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7399_spg62

Decomposition

Y5Bi3C Y4C7 YBi

Computed at

2023-07-11 21:09:26.011430

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: agm005686699).

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 agm005686699
data_agm005686699
_cell_length_a     4.83789
_cell_length_b     6.88010
_cell_length_c     11.10076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.49071
_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 0.75000 0.15228 0.55145 1.00000
  Y2 Y 0.25000 0.34772 0.05145 1.00000
  Y3 Y 0.25000 0.84772 0.44855 1.00000
  Y4 Y 0.75000 0.65228 0.94855 1.00000
  Y5 Y 0.75000 0.59020 0.27069 1.00000
  Y6 Y 0.25000 0.90980 0.77069 1.00000
  Y7 Y 0.25000 0.40980 0.72931 1.00000
  Y8 Y 0.75000 0.09020 0.22931 1.00000
  Bi1 Bi 0.75000 0.66655 0.62506 1.00000
  Bi2 Bi 0.25000 0.83345 0.12506 1.00000
  Bi3 Bi 0.25000 0.33345 0.37494 1.00000
  Bi4 Bi 0.75000 0.16655 0.87494 1.00000
  C1 C 0.75000 0.88287 0.40157 1.00000
  C2 C 0.25000 0.61713 0.90157 1.00000
  C3 C 0.25000 0.11713 0.59843 1.00000
  C4 C 0.75000 0.38287 0.09843 1.00000
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