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Ho6Mg5Bi

Alexandria ALEX

Alex-ID: agm006113961 · Space group: Immm (#71)

Basic Information

Formula
Ho6Mg5Bi
Alex-ID
agm006113961
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
323.51
ų
Cell a
5.3731
Å
Cell b
9.2828
Å
Cell c
9.2828
Å
α angle
120.59
°
β angle
106.82
°
γ angle
106.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Mg5Bi
Mg
5.00 · 41.7%
Ho
6.00 · 50.0%
Bi
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.1821
eV/atom
Corrected total energy
-41.5106
eV
Raw total energy
-41.5106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Ho5Bi3 HoMg3 HoMg

Computed at

2023-08-31 12:16:26.397756

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: agm006113961).

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 agm006113961
data_agm006113961
_cell_length_a     5.37313
_cell_length_b     9.28277
_cell_length_c     9.28277
_cell_angle_alpha  120.58954
_cell_angle_beta   106.82435
_cell_angle_gamma  106.82436
_cell_volume       323.51356
_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
  Mg1 Mg 0.50000 0.17188 0.82812 1.00000
  Mg2 Mg 1.00000 0.33359 0.66641 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.00000 0.66641 0.33359 1.00000
  Mg5 Mg 0.50000 0.82812 0.17188 1.00000
  Ho1 Ho 0.25265 0.08412 0.42124 1.00000
  Ho2 Ho 0.74735 0.57876 0.91588 1.00000
  Ho3 Ho 0.75471 0.25470 0.25470 1.00000
  Ho4 Ho 0.24529 0.74530 0.74530 1.00000
  Ho5 Ho 0.25265 0.42124 0.08412 1.00000
  Ho6 Ho 0.74735 0.91588 0.57876 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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