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Y3HoBi4

Alexandria ALEX

Alex-ID: agm018480913 · Space group: I4/mmm (#139)

Basic Information

Formula
Y3HoBi4
Alex-ID
agm018480913
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
253.84
ų
Cell a
7.7560
Å
Cell b
7.7560
Å
Cell c
7.7560
Å
α angle
131.83
°
β angle
131.83
°
γ angle
70.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3HoBi4
Y
3.00 · 37.5%
Ho
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.8822
eV/atom
Corrected total energy
-46.5495
eV
Raw total energy
-46.5495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
1.5579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_220_spg8

Decomposition

Y3HoBi4

Computed at

2025-01-22 03:17:15

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: agm018480913).

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 agm018480913
data_agm018480913
_cell_length_a     7.75599
_cell_length_b     7.75599
_cell_length_c     7.75599
_cell_angle_alpha  131.82681
_cell_angle_beta   131.82681
_cell_angle_gamma  70.50270
_cell_volume       253.84274
_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
  Y3 Y 0.75000 0.25000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.75077 0.75077 0.00000 1.00000
  Bi4 Bi 0.24923 0.24923 0.00000 1.00000
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