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Li2Ho3Ga7

Alexandria ALEX

Alex-ID: agm003350737 · Space group: Cmmm (#65)

Basic Information

Formula
Li2Ho3Ga7
Alex-ID
agm003350737
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
230.29
ų
Cell a
4.0779
Å
Cell b
4.2301
Å
Cell c
13.5164
Å
α angle
99.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ho3Ga7
Li
2.00 · 16.7%
Ho
3.00 · 25.0%
Ga
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-0.4263
eV/atom
Corrected total energy
-43.8844
eV
Raw total energy
-43.8844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
5.7669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_13_spg10

Decomposition

Li3Ga2 HoGa2 Ho3Ga5

Computed at

2022-02-02 23:03:56.352343

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: agm003350737).

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 agm003350737
data_agm003350737
_cell_length_a     4.07793
_cell_length_b     4.23014
_cell_length_c     13.51636
_cell_angle_alpha  99.00277
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.28791
_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 0.00000 0.86368 0.72737 1.00000
  Li2 Li 0.00000 0.13632 0.27263 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.67557 0.35114 1.00000
  Ho3 Ho 0.50000 0.32443 0.64886 1.00000
  Ga1 Ga 0.00000 0.41617 0.83233 1.00000
  Ga2 Ga 0.00000 0.77424 0.54848 1.00000
  Ga3 Ga 0.00000 0.00000 0.00000 1.00000
  Ga4 Ga 0.00000 0.58383 0.16767 1.00000
  Ga5 Ga 0.50000 0.08213 0.16426 1.00000
  Ga6 Ga 0.50000 0.91787 0.83574 1.00000
  Ga7 Ga 0.00000 0.22576 0.45152 1.00000
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