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LiHo2GeO5

Alexandria ALEX

Alex-ID: agm005144572 · Space group: P4/mbm (#127)

Basic Information

Formula
LiHo2GeO5
Alex-ID
agm005144572
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
239.68
ų
Cell a
5.7273
Å
Cell b
6.4690
Å
Cell c
6.4690
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHo2GeO5
Li
2.00 · 11.1%
Ho
4.00 · 22.2%
Ge
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4652
eV/atom
Formation energy
-2.7414
eV/atom
Corrected total energy
-130.3044
eV
Raw total energy
-123.2815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0680
eV
DOS at Fermi level
3.4403
Total magnetisation
1.7943
μB

Additional Information

Prototype ID

ABC2D5_70_spg127

Decomposition

Ho2GeO5 Li2GeO3 Ho2O3 Ge

Computed at

2023-01-09 14:34:50.143017

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: agm005144572).

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 agm005144572
data_agm005144572
_cell_length_a     5.72735
_cell_length_b     6.46903
_cell_length_c     6.46903
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.68040
_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 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.67699 0.17699 1.00000
  Ho2 Ho 0.50000 0.17699 0.32301 1.00000
  Ho3 Ho 0.50000 0.82301 0.67699 1.00000
  Ho4 Ho 0.50000 0.32301 0.82301 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.24888 0.13950 0.63950 1.00000
  O4 O 0.24888 0.86050 0.36050 1.00000
  O5 O 0.24888 0.36050 0.13950 1.00000
  O6 O 0.24888 0.63950 0.86050 1.00000
  O7 O 0.75112 0.13950 0.63950 1.00000
  O8 O 0.75112 0.63950 0.86050 1.00000
  O9 O 0.75112 0.86050 0.36050 1.00000
  O10 O 0.75112 0.36050 0.13950 1.00000
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