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Ho6ErGa8

Alexandria ALEX

Alex-ID: agm072393686 · Space group: R-3 (#148)

Basic Information

Formula
Ho6ErGa8
Alex-ID
agm072393686
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
357.60
ų
Cell a
7.4449
Å
Cell b
7.4449
Å
Cell c
7.4449
Å
α angle
71.00
°
β angle
71.00
°
γ angle
71.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6ErGa8
Ho
6.00 · 40.0%
Er
1.00 · 6.7%
Ga
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1884
eV/atom
Formation energy
-0.4494
eV/atom
Corrected total energy
-63.0088
eV
Raw total energy
-63.0088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_344_spg148

Decomposition

HoErGa2 Ho3Ga5 HoGa

Computed at

2024-10-06 05:46:52.439605

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: agm072393686).

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 agm072393686
data_agm072393686
_cell_length_a     7.44489
_cell_length_b     7.44489
_cell_length_c     7.44489
_cell_angle_alpha  70.99817
_cell_angle_beta   70.99817
_cell_angle_gamma  70.99817
_cell_volume       357.59667
_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 0.16584 0.65493 0.40390 1.00000
  Ho2 Ho 0.40390 0.16584 0.65493 1.00000
  Ho3 Ho 0.65493 0.40390 0.16584 1.00000
  Ho4 Ho 0.83416 0.34507 0.59610 1.00000
  Ho5 Ho 0.59610 0.83416 0.34507 1.00000
  Ho6 Ho 0.34507 0.59610 0.83416 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.27774 0.27774 0.27774 1.00000
  Ga2 Ga 0.72226 0.72226 0.72226 1.00000
  Ga3 Ga 0.84385 0.02098 0.43758 1.00000
  Ga4 Ga 0.43758 0.84385 0.02098 1.00000
  Ga5 Ga 0.02098 0.43758 0.84385 1.00000
  Ga6 Ga 0.15615 0.97902 0.56242 1.00000
  Ga7 Ga 0.56242 0.15615 0.97902 1.00000
  Ga8 Ga 0.97902 0.56242 0.15615 1.00000
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