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La5Ge7Rh9

Alexandria ALEX

Alex-ID: agm009322643 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
La5Ge7Rh9
Alex-ID
agm009322643
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
404.52
ų
Cell a
10.3827
Å
Cell b
10.3827
Å
Cell c
4.3330
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Ge7Rh9
La
5.00 · 23.8%
Ge
7.00 · 33.3%
Rh
9.00 · 42.9%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
-0.7872
eV/atom
Corrected total energy
-139.6522
eV
Raw total energy
-139.6522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7C9_0_spg174

Decomposition

La3(GeRh)4 La(GeRh)2 LaGeRh2

Computed at

2024-04-07 02:52:30

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: agm009322643).

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 agm009322643
data_agm009322643
_cell_length_a     10.38269
_cell_length_b     10.38269
_cell_length_c     4.33297
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       404.51625
_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 0.00000 0.00000 0.50000 1.00000
  La2 La 0.33333 0.66667 0.00000 1.00000
  La3 La 0.91039 0.44986 0.00000 1.00000
  La4 La 0.53946 0.08961 0.00000 1.00000
  La5 La 0.55014 0.46054 0.00000 1.00000
  Ge1 Ge 0.25045 0.17222 0.00000 1.00000
  Ge2 Ge 0.82778 0.07823 0.00000 1.00000
  Ge3 Ge 0.92177 0.74955 0.00000 1.00000
  Ge4 Ge 0.56456 0.67919 0.50000 1.00000
  Ge5 Ge 0.32081 0.88538 0.50000 1.00000
  Ge6 Ge 0.11462 0.43544 0.50000 1.00000
  Ge7 Ge 0.66667 0.33333 0.50000 1.00000
  Rh1 Rh 0.19753 0.90718 0.00000 1.00000
  Rh2 Rh 0.09282 0.29035 0.00000 1.00000
  Rh3 Rh 0.70965 0.80247 0.00000 1.00000
  Rh4 Rh 0.33132 0.40681 0.50000 1.00000
  Rh5 Rh 0.59319 0.92451 0.50000 1.00000
  Rh6 Rh 0.07549 0.66868 0.50000 1.00000
  Rh7 Rh 0.36457 0.14921 0.50000 1.00000
  Rh8 Rh 0.85079 0.21536 0.50000 1.00000
  Rh9 Rh 0.78464 0.63543 0.50000 1.00000
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