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Y8Fe4Bi

Alexandria ALEX

Alex-ID: agm097623296 · Space group: Pm (#6)

Basic Information

Formula
Y8Fe4Bi
Alex-ID
agm097623296
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
321.56
ų
Cell a
4.0014
Å
Cell b
9.2465
Å
Cell c
9.3332
Å
α angle
111.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Fe4Bi
Y
8.00 · 61.5%
Fe
4.00 · 30.8%
Bi
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-0.0499
eV/atom
Corrected total energy
-90.0846
eV
Raw total energy
-90.0846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
14.0363
Total magnetisation
3.5081
μB

Additional Information

Prototype ID

AB4C8_1608_spg8

Decomposition

Y10FeBi5 YFe2 Y

Computed at

2025-06-15 06:07:00

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: agm097623296).

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 agm097623296
data_agm097623296
_cell_length_a     4.00143
_cell_length_b     9.24653
_cell_length_c     9.33317
_cell_angle_alpha  111.37758
_cell_angle_beta   89.99938
_cell_angle_gamma  89.99611
_cell_volume       321.56235
_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 0.19253 0.98996 0.28867 1.00000
  Y2 Y 0.69223 0.29349 0.93121 1.00000
  Y3 Y 0.69235 0.70143 0.33547 1.00000
  Y4 Y 0.69229 0.62541 0.66347 1.00000
  Y5 Y 0.69242 0.30118 0.30767 1.00000
  Y6 Y 0.19251 0.30269 0.62460 1.00000
  Y7 Y 0.19148 0.63733 0.97820 1.00000
  Y8 Y 0.19235 0.95293 0.67844 1.00000
  Fe1 Fe 0.19232 0.18700 0.07667 1.00000
  Fe2 Fe 0.69245 0.06738 0.51971 1.00000
  Fe3 Fe 0.19233 0.45199 0.17503 1.00000
  Fe4 Fe 0.19244 0.54397 0.44204 1.00000
  Bi1 Bi 0.69230 0.94523 0.97881 1.00000
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