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La3GeO6

Alexandria ALEX

Alex-ID: agm003570554 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La3GeO6
Alex-ID
agm003570554
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
322.48
ų
Cell a
5.7844
Å
Cell b
7.5577
Å
Cell c
7.5577
Å
α angle
102.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3GeO6
La
6.00 · 30.0%
Ge
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1325
eV/atom
Formation energy
-3.3434
eV/atom
Corrected total energy
-165.1650
eV
Raw total energy
-156.7375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_331_spg36

Decomposition

La4GeO8 Ge

Computed at

2022-03-31 17:21:32.682899

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: agm003570554).

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 agm003570554
data_agm003570554
_cell_length_a     5.78440
_cell_length_b     7.55768
_cell_length_c     7.55768
_cell_angle_alpha  102.56541
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.48262
_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 0.47732 0.91243 0.69728 1.00000
  La2 La 0.97732 0.69728 0.91243 1.00000
  La3 La 0.43541 0.39636 0.60364 1.00000
  La4 La 0.93541 0.60364 0.39636 1.00000
  La5 La 0.97732 0.08757 0.30272 1.00000
  La6 La 0.47732 0.30272 0.08757 1.00000
  Ge1 Ge 0.99969 0.17180 0.82820 1.00000
  Ge2 Ge 0.49969 0.82820 0.17180 1.00000
  O1 O 0.20754 0.66886 0.64931 1.00000
  O2 O 0.70754 0.64931 0.66886 1.00000
  O3 O 0.15053 0.39599 0.89666 1.00000
  O4 O 0.65053 0.89666 0.39599 1.00000
  O5 O 0.20923 0.03165 0.96835 1.00000
  O6 O 0.67025 0.22627 0.77373 1.00000
  O7 O 0.17025 0.77373 0.22627 1.00000
  O8 O 0.70923 0.96835 0.03165 1.00000
  O9 O 0.15053 0.10334 0.60401 1.00000
  O10 O 0.65053 0.60401 0.10334 1.00000
  O11 O 0.20754 0.35069 0.33114 1.00000
  O12 O 0.70754 0.33114 0.35069 1.00000
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