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LuGeO4

Alexandria ALEX

Alex-ID: agm002173262 · Space group: I4_1/a (#88)

Basic Information

Formula
LuGeO4
Alex-ID
agm002173262
Elements
3
Sites
12
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
138.76
ų
Cell a
5.0304
Å
Cell b
5.0305
Å
Cell c
6.5361
Å
α angle
112.63
°
β angle
112.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuGeO4
Ge
2.00 · 16.7%
Lu
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0973
eV/atom
Formation energy
-2.7398
eV/atom
Corrected total energy
-90.8202
eV
Raw total energy
-85.2019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
3.8539
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

Lu2Ge2O7 O2

Computed at

2018-06-15 08:56:42

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: agm002173262).

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 agm002173262
data_agm002173262
_cell_length_a     5.03044
_cell_length_b     5.03054
_cell_length_c     6.53611
_cell_angle_alpha  112.62537
_cell_angle_beta   112.64165
_cell_angle_gamma  89.99930
_cell_volume       138.76075
_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
  Ge1 Ge 0.87512 0.62480 0.74997 1.00000
  Ge2 Ge 0.12488 0.37520 0.25003 1.00000
  Lu1 Lu 0.37503 0.12495 0.74999 1.00000
  Lu2 Lu 0.62497 0.87505 0.25001 1.00000
  O1 O 0.95068 0.28093 0.58359 1.00000
  O2 O 0.30247 0.45065 0.08357 1.00000
  O3 O 0.78103 0.13300 0.08361 1.00000
  O4 O 0.63293 0.80238 0.58357 1.00000
  O5 O 0.36707 0.19762 0.41643 1.00000
  O6 O 0.21897 0.86700 0.91639 1.00000
  O7 O 0.69753 0.54935 0.91643 1.00000
  O8 O 0.04932 0.71907 0.41641 1.00000
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