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Ho2BiAu

Alexandria ALEX

Alex-ID: agm005758319 · Space group: Cmcm (#63)

Basic Information

Formula
Ho2BiAu
Alex-ID
agm005758319
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
220.74
ų
Cell a
4.6093
Å
Cell b
4.0992
Å
Cell c
11.8613
Å
α angle
99.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2BiAu
Ho
4.00 · 50.0%
Bi
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-0.7566
eV/atom
Corrected total energy
-38.6835
eV
Raw total energy
-38.6835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
6.3591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

HoBi HoAu

Computed at

2023-07-14 15:51:19.022102

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: agm005758319).

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 agm005758319
data_agm005758319
_cell_length_a     4.60935
_cell_length_b     4.09918
_cell_length_c     11.86129
_cell_angle_alpha  99.95046
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.74241
_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 0.75000 0.66998 0.33996 1.00000
  Ho2 Ho 0.25000 0.33002 0.66004 1.00000
  Ho3 Ho 0.75000 0.94081 0.88162 1.00000
  Ho4 Ho 0.25000 0.05919 0.11838 1.00000
  Bi1 Bi 0.25000 0.19290 0.38580 1.00000
  Bi2 Bi 0.75000 0.80710 0.61420 1.00000
  Au1 Au 0.25000 0.45907 0.91814 1.00000
  Au2 Au 0.75000 0.54093 0.08186 1.00000
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