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Ho8Ge5As

Alexandria ALEX

Alex-ID: agm006095166 · Space group: I-4 (#82)

Basic Information

Formula
Ho8Ge5As
Alex-ID
agm006095166
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
337.94
ų
Cell a
7.6001
Å
Cell b
7.6001
Å
Cell c
7.6001
Å
α angle
109.50
°
β angle
109.41
°
γ angle
109.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Ge5As
Ho
8.00 · 57.1%
Ge
5.00 · 35.7%
As
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.9241
eV/atom
Corrected total energy
-77.3013
eV
Raw total energy
-77.3013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5792
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

Ho4Ge3 Ho5Ge3 HoAs

Computed at

2023-08-11 02:57:44.195380

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: agm006095166).

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 agm006095166
data_agm006095166
_cell_length_a     7.60012
_cell_length_b     7.60012
_cell_length_c     7.60012
_cell_angle_alpha  109.50220
_cell_angle_beta   109.40929
_cell_angle_gamma  109.50219
_cell_volume       337.93990
_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 0.12504 0.74976 0.00804 1.00000
  Ho2 Ho 0.99196 0.11700 0.74171 1.00000
  Ho3 Ho 0.75562 0.24847 0.37240 1.00000
  Ho4 Ho 0.62760 0.38323 0.87608 1.00000
  Ho5 Ho 0.49285 0.61677 0.24438 1.00000
  Ho6 Ho 0.62472 0.88300 0.87496 1.00000
  Ho7 Ho 0.25829 0.25024 0.37528 1.00000
  Ho8 Ho 0.12392 0.75153 0.50715 1.00000
  Ge1 Ge 0.00145 0.37528 0.12564 1.00000
  Ge2 Ge 0.87436 0.87581 0.24964 1.00000
  Ge3 Ge 0.75036 0.62472 0.62618 1.00000
  Ge4 Ge 0.50000 0.00000 0.50000 1.00000
  Ge5 Ge 0.37382 0.12419 0.99855 1.00000
  As1 As 0.25000 0.50000 0.75000 1.00000
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