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La(GeO3)2

Alexandria ALEX

Alex-ID: agm005708397 · Space group: C2/c (#15)

Basic Information

Formula
La(GeO3)2
Alex-ID
agm005708397
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
320.39
ų
Cell a
5.7580
Å
Cell b
7.5981
Å
Cell c
7.5981
Å
α angle
81.90
°
β angle
80.07
°
γ angle
80.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(GeO3)2
La
2.00 · 11.1%
Ge
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1330
eV/atom
Formation energy
-2.4285
eV/atom
Corrected total energy
-131.5351
eV
Raw total energy
-123.1076
eV

Electronic Structure

Indirect band gap
0.9350
eV
Direct band gap
0.9775
eV
DOS at Fermi level
-0.0760
Total magnetisation
2.1180
μB

Additional Information

Prototype ID

AB2C6_559_spg15

Decomposition

La2Ge2O7 LaO3 GeO2

Computed at

2023-07-09 02:49:40.623957

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: agm005708397).

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 agm005708397
data_agm005708397
_cell_length_a     5.75800
_cell_length_b     7.59806
_cell_length_c     7.59806
_cell_angle_alpha  81.89827
_cell_angle_beta   80.06511
_cell_angle_gamma  80.06512
_cell_volume       320.39396
_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
  La1 La 0.25000 0.13092 0.86908 1.00000
  La2 La 0.75000 0.86908 0.13092 1.00000
  Ge1 Ge 0.19120 0.65990 0.79813 1.00000
  Ge2 Ge 0.30880 0.20187 0.34010 1.00000
  Ge3 Ge 0.80880 0.34010 0.20187 1.00000
  Ge4 Ge 0.69120 0.79813 0.65990 1.00000
  O1 O 0.48782 0.64042 0.67916 1.00000
  O2 O 0.01218 0.32084 0.35958 1.00000
  O3 O 0.51218 0.35958 0.32084 1.00000
  O4 O 0.98782 0.67916 0.64042 1.00000
  O5 O 0.68597 0.92675 0.44561 1.00000
  O6 O 0.81403 0.55439 0.07325 1.00000
  O7 O 0.31403 0.07325 0.55439 1.00000
  O8 O 0.18597 0.44561 0.92675 1.00000
  O9 O 0.12120 0.83958 0.93052 1.00000
  O10 O 0.37880 0.06948 0.16042 1.00000
  O11 O 0.87880 0.16042 0.06948 1.00000
  O12 O 0.62120 0.93052 0.83958 1.00000
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