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La2Ge2Rh2O

Alexandria ALEX

Alex-ID: agm024544070 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
La2Ge2Rh2O
Alex-ID
agm024544070
Elements
4
Sites
7
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
140.89
ų
Cell a
4.1283
Å
Cell b
4.1283
Å
Cell c
8.2668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ge2Rh2O
La
2.00 · 28.6%
Ge
2.00 · 28.6%
Rh
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-1.5370
eV/atom
Corrected total energy
-49.5099
eV
Raw total energy
-48.8076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
3.3446
Total magnetisation
0.3843
μB

Additional Information

Prototype ID

AB2C2D2_80_spg6

Decomposition

La3(GeRh)4 La(GeRh)2 La2O3

Computed at

2025-05-25 23:14:36

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: agm024544070).

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 agm024544070
data_agm024544070
_cell_length_a     4.12835
_cell_length_b     4.12835
_cell_length_c     8.26685
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.89394
_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 0.50000 0.00000 0.15484 1.00000
  La2 La 0.00000 0.50000 0.84516 1.00000
  Ge1 Ge 0.00000 0.50000 0.33587 1.00000
  Ge2 Ge 0.50000 0.00000 0.66413 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
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