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La2Ge2HRh2

Alexandria ALEX

Alex-ID: agm006673591 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Ge2HRh2
Alex-ID
agm006673591
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.52
ų
Cell a
5.9566
Å
Cell b
5.9566
Å
Cell c
7.3273
Å
α angle
52.76
°
β angle
52.76
°
γ angle
42.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ge2HRh2
La
2.00 · 28.6%
Ge
2.00 · 28.6%
H
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-0.8166
eV/atom
Corrected total energy
-42.7487
eV
Raw total energy
-42.7487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_482_spg12

Decomposition

LaGeHRh La4Ge3Rh4 La3(GeRh)4 LaGeH

Computed at

2024-02-25 08:23:04

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: agm006673591).

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 agm006673591
data_agm006673591
_cell_length_a     5.95661
_cell_length_b     5.95661
_cell_length_c     7.32730
_cell_angle_alpha  52.75541
_cell_angle_beta   52.75541
_cell_angle_gamma  42.47876
_cell_volume       133.52305
_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 0.55215 0.55215 0.71419 1.00000
  La2 La 0.44785 0.44785 0.28581 1.00000
  Ge1 Ge 0.16446 0.16446 0.29195 1.00000
  Ge2 Ge 0.83554 0.83554 0.70805 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.20116 0.20116 0.91045 1.00000
  Rh2 Rh 0.79884 0.79884 0.08955 1.00000
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