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YBi2Mo

Alexandria ALEX

Alex-ID: agm002903370 · Space group: I-42d (#122)

Basic Information

Formula
YBi2Mo
Alex-ID
agm002903370
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
221.83
ų
Cell a
4.5883
Å
Cell b
4.5883
Å
Cell c
11.0250
Å
α angle
77.99
°
β angle
77.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YBi2Mo
Y
2.00 · 25.0%
Mo
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.9243
eV/atom
Formation energy
0.4754
eV/atom
Corrected total energy
-46.3086
eV
Raw total energy
-46.3086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
7.9749
Total magnetisation
3.5975
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

YBi Bi Mo

Computed at

2016-03-17 06:47:58

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: agm002903370).

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 agm002903370
data_agm002903370
_cell_length_a     4.58831
_cell_length_b     4.58831
_cell_length_c     11.02503
_cell_angle_alpha  77.98978
_cell_angle_beta   77.98978
_cell_angle_gamma  90.00000
_cell_volume       221.82798
_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 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.25000 0.75000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
  Bi1 Bi 0.64334 0.12500 0.25000 1.00000
  Bi2 Bi 0.10666 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.35666 0.75000 1.00000
  Bi4 Bi 0.87500 0.89334 0.75000 1.00000
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