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Y3BiSe2

Alexandria ALEX

Alex-ID: agm005642926 · Space group: Cmcm (#63)

Basic Information

Formula
Y3BiSe2
Alex-ID
agm005642926
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
336.01
ų
Cell a
4.3767
Å
Cell b
7.4385
Å
Cell c
10.7986
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3BiSe2
Y
6.00 · 50.0%
Bi
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2506
eV/atom
Formation energy
-1.2274
eV/atom
Corrected total energy
-75.2309
eV
Raw total energy
-75.2309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
7.5037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

YBi YSe

Computed at

2023-08-24 20:58:40.272391

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: agm005642926).

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 agm005642926
data_agm005642926
_cell_length_a     4.37673
_cell_length_b     7.43853
_cell_length_c     10.79863
_cell_angle_alpha  90.00002
_cell_angle_beta   90.00000
_cell_angle_gamma  107.10917
_cell_volume       336.00680
_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 0.64878 0.29756 0.04886 1.00000
  Y2 Y 0.08510 0.17020 0.75000 1.00000
  Y3 Y 0.64878 0.29756 0.45114 1.00000
  Y4 Y 0.91490 0.82980 0.25000 1.00000
  Y5 Y 0.35122 0.70244 0.95114 1.00000
  Y6 Y 0.35122 0.70244 0.54886 1.00000
  Bi1 Bi 0.25129 0.50259 0.25000 1.00000
  Bi2 Bi 0.74871 0.49741 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  Se3 Se 0.53196 0.06393 0.25000 1.00000
  Se4 Se 0.46804 0.93607 0.75000 1.00000
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