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Ho5HgBi4

Alexandria ALEX

Alex-ID: agm003661157 · Space group: I4/m (#87)

Basic Information

Formula
Ho5HgBi4
Alex-ID
agm003661157
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
308.21
ų
Cell a
6.2648
Å
Cell b
7.6817
Å
Cell c
7.6817
Å
α angle
80.43
°
β angle
65.93
°
γ angle
65.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5HgBi4
Ho
5.00 · 50.0%
Hg
1.00 · 10.0%
Bi
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-0.6645
eV/atom
Corrected total energy
-45.4228
eV
Raw total energy
-45.4228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5985
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

HoHg HoBi

Computed at

2022-04-06 15:10:02.937826

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: agm003661157).

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 agm003661157
data_agm003661157
_cell_length_a     6.26483
_cell_length_b     7.68174
_cell_length_c     7.68174
_cell_angle_alpha  80.42843
_cell_angle_beta   65.93494
_cell_angle_gamma  65.93494
_cell_volume       308.21186
_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 0.89746 0.40484 0.80194 1.00000
  Ho2 Ho 0.30230 0.80194 0.59516 1.00000
  Ho3 Ho 0.69940 0.19806 0.40484 1.00000
  Ho4 Ho 0.10423 0.59516 0.19806 1.00000
  Ho5 Ho 0.50166 1.00000 1.00000 1.00000
  Hg1 Hg 0.00178 0.00000 0.00000 1.00000
  Bi1 Bi 0.40203 0.39906 0.79862 1.00000
  Bi2 Bi 0.80109 0.79862 0.60094 1.00000
  Bi3 Bi 0.20064 0.20138 0.39906 1.00000
  Bi4 Bi 0.59971 0.60094 0.20138 1.00000
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