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Y2HoBi3

Alexandria ALEX

Alex-ID: agm014650778 · Space group: C2/m (#12)

Basic Information

Formula
Y2HoBi3
Alex-ID
agm014650778
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.38
ų
Cell a
7.7546
Å
Cell b
7.7546
Å
Cell c
7.7472
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2HoBi3
Y
4.00 · 33.3%
Ho
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.8774
eV/atom
Corrected total energy
-68.8241
eV
Raw total energy
-68.8241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1763
eV
DOS at Fermi level
2.1980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

YHo3Bi4 Y3HoBi4

Computed at

2024-12-09 21:02:14

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: agm014650778).

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 agm014650778
data_agm014650778
_cell_length_a     7.75459
_cell_length_b     7.75459
_cell_length_c     7.74723
_cell_angle_alpha  80.40983
_cell_angle_beta   99.59017
_cell_angle_gamma  59.99585
_cell_volume       380.38065
_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 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.83398 0.83398 0.00000 1.00000
  Y4 Y 0.16602 0.16602 0.00000 1.00000
  Ho1 Ho 0.66695 0.66695 0.50000 1.00000
  Ho2 Ho 0.33305 0.33305 0.50000 1.00000
  Bi1 Bi 0.74823 0.25177 0.74832 1.00000
  Bi2 Bi 0.25177 0.74823 0.25168 1.00000
  Bi3 Bi 0.08310 0.58253 0.74906 1.00000
  Bi4 Bi 0.41747 0.91690 0.74906 1.00000
  Bi5 Bi 0.58253 0.08310 0.25094 1.00000
  Bi6 Bi 0.91690 0.41747 0.25094 1.00000
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