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Ho5Er2Bi5

Alexandria ALEX

Alex-ID: agm003374865 · Space group: C2/m (#12)

Basic Information

Formula
Ho5Er2Bi5
Alex-ID
agm003374865
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.28
ų
Cell a
4.4164
Å
Cell b
7.6119
Å
Cell c
12.6627
Å
α angle
111.51
°
β angle
90.00
°
γ angle
106.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Er2Bi5
Ho
5.00 · 41.7%
Er
2.00 · 16.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1647
eV/atom
Formation energy
-0.5556
eV/atom
Corrected total energy
-58.0901
eV
Raw total energy
-58.0901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
8.0119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_20_spg12

Decomposition

Er5Bi3 Ho3ErBi4 Ho5Bi3

Computed at

2022-02-08 18:20:43.946596

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: agm003374865).

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 agm003374865
data_agm003374865
_cell_length_a     4.41637
_cell_length_b     7.61195
_cell_length_c     12.66272
_cell_angle_alpha  111.51287
_cell_angle_beta   90.00000
_cell_angle_gamma  106.86363
_cell_volume       376.28449
_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
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.66356 0.32711 0.02940 1.00000
  Ho3 Ho 0.70646 0.41292 0.33185 1.00000
  Ho4 Ho 0.29354 0.58708 0.66815 1.00000
  Ho5 Ho 0.33644 0.67289 0.97060 1.00000
  Er1 Er 0.05096 0.10193 0.78822 1.00000
  Er2 Er 0.94904 0.89807 0.21178 1.00000
  Bi1 Bi 0.11999 0.23998 0.43808 1.00000
  Bi2 Bi 0.69699 0.39398 0.78057 1.00000
  Bi3 Bi 0.30301 0.60602 0.21943 1.00000
  Bi4 Bi 0.88001 0.76002 0.56192 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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