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Li(Ho4Ga)2

Alexandria ALEX

Alex-ID: agm003530706 · Space group: C2/m (#12)

Basic Information

Formula
Li(Ho4Ga)2
Alex-ID
agm003530706
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.66
ų
Cell a
5.0277
Å
Cell b
6.8083
Å
Cell c
9.2068
Å
α angle
102.29
°
β angle
105.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ho4Ga)2
Li
1.00 · 9.1%
Ho
8.00 · 72.7%
Ga
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.1665
eV/atom
Corrected total energy
-46.4325
eV
Raw total energy
-46.4325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3900
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

Ho3Ga2 Li Ho

Computed at

2022-03-15 19:01:43.617305

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: agm003530706).

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 agm003530706
data_agm003530706
_cell_length_a     5.02767
_cell_length_b     6.80828
_cell_length_c     9.20684
_cell_angle_alpha  102.28853
_cell_angle_beta   105.84524
_cell_angle_gamma  90.00000
_cell_volume       295.66038
_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
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.40662 0.53348 0.81324 1.00000
  Ho2 Ho 0.66281 0.96041 0.32562 1.00000
  Ho3 Ho 0.80339 0.70034 0.60678 1.00000
  Ho4 Ho 0.97382 0.23817 0.94763 1.00000
  Ho5 Ho 0.19661 0.29966 0.39322 1.00000
  Ho6 Ho 0.33719 0.03959 0.67438 1.00000
  Ho7 Ho 0.59338 0.46652 0.18676 1.00000
  Ho8 Ho 0.02618 0.76183 0.05237 1.00000
  Ga1 Ga 0.80632 0.26845 0.61264 1.00000
  Ga2 Ga 0.19368 0.73155 0.38736 1.00000
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