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LaGe3Rh5

Alexandria ALEX

Alex-ID: agm012701952 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
LaGe3Rh5
Alex-ID
agm012701952
Elements
3
Sites
54
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
898.46
ų
Cell a
16.0795
Å
Cell b
16.0795
Å
Cell c
4.0126
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaGe3Rh5
La
6.00 · 11.1%
Ge
18.00 · 33.3%
Rh
30.00 · 55.6%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.7430
eV/atom
Corrected total energy
-373.3409
eV
Raw total energy
-373.3408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.2459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_132_spg176

Decomposition

La6Ge19Rh30 LaRh3 Rh

Computed at

2024-11-14 23:01:18.944522

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: agm012701952).

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 agm012701952
data_agm012701952
_cell_length_a     16.07947
_cell_length_b     16.07947
_cell_length_c     4.01261
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       898.46492
_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 0.70711 0.10045 0.25000 1.00000
  La2 La 0.10045 0.39334 0.75000 1.00000
  La3 La 0.60666 0.70711 0.75000 1.00000
  La4 La 0.39334 0.29289 0.25000 1.00000
  La5 La 0.89955 0.60666 0.25000 1.00000
  La6 La 0.29289 0.89955 0.75000 1.00000
  Ge1 Ge 0.68158 0.23916 0.75000 1.00000
  Ge2 Ge 0.23916 0.55758 0.25000 1.00000
  Ge3 Ge 0.44242 0.68158 0.25000 1.00000
  Ge4 Ge 0.55758 0.31842 0.75000 1.00000
  Ge5 Ge 0.76084 0.44242 0.75000 1.00000
  Ge6 Ge 0.31842 0.76084 0.25000 1.00000
  Ge7 Ge 0.75367 0.87204 0.25000 1.00000
  Ge8 Ge 0.24633 0.12796 0.75000 1.00000
  Ge9 Ge 0.88163 0.75367 0.75000 1.00000
  Ge10 Ge 0.12796 0.88163 0.25000 1.00000
  Ge11 Ge 0.43193 0.06196 0.25000 1.00000
  Ge12 Ge 0.06196 0.63003 0.75000 1.00000
  Ge13 Ge 0.36997 0.43193 0.75000 1.00000
  Ge14 Ge 0.63003 0.56807 0.25000 1.00000
  Ge15 Ge 0.93804 0.36997 0.25000 1.00000
  Ge16 Ge 0.56807 0.93804 0.75000 1.00000
  Ge17 Ge 0.87204 0.11837 0.75000 1.00000
  Ge18 Ge 0.11837 0.24633 0.25000 1.00000
  Rh1 Rh 0.53680 0.07499 0.75000 1.00000
  Rh2 Rh 0.73828 0.58772 0.75000 1.00000
  Rh3 Rh 0.41228 0.15056 0.75000 1.00000
  Rh4 Rh 0.58772 0.84944 0.25000 1.00000
  Rh5 Rh 0.26172 0.41228 0.25000 1.00000
  Rh6 Rh 0.15056 0.73828 0.25000 1.00000
  Rh7 Rh 0.42926 0.77594 0.75000 1.00000
  Rh8 Rh 0.77594 0.34667 0.25000 1.00000
  Rh9 Rh 0.65333 0.42926 0.25000 1.00000
  Rh10 Rh 0.34667 0.57074 0.75000 1.00000
  Rh11 Rh 0.22406 0.65333 0.75000 1.00000
  Rh12 Rh 0.57074 0.22406 0.25000 1.00000
  Rh13 Rh 0.10287 0.97183 0.75000 1.00000
  Rh14 Rh 0.97183 0.86896 0.25000 1.00000
  Rh15 Rh 0.13104 0.10287 0.25000 1.00000
  Rh16 Rh 0.86896 0.89713 0.75000 1.00000
  Rh17 Rh 0.02817 0.13104 0.75000 1.00000
  Rh18 Rh 0.89713 0.02817 0.25000 1.00000
  Rh19 Rh 0.46181 0.53680 0.25000 1.00000
  Rh20 Rh 0.53819 0.46320 0.75000 1.00000
  Rh21 Rh 0.92501 0.46181 0.75000 1.00000
  Rh22 Rh 0.46320 0.92501 0.25000 1.00000
  Rh23 Rh 0.95485 0.22287 0.25000 1.00000
  Rh24 Rh 0.22287 0.26802 0.75000 1.00000
  Rh25 Rh 0.73198 0.95485 0.75000 1.00000
  Rh26 Rh 0.26802 0.04515 0.25000 1.00000
  Rh27 Rh 0.77713 0.73198 0.25000 1.00000
  Rh28 Rh 0.04515 0.77713 0.75000 1.00000
  Rh29 Rh 0.84944 0.26172 0.75000 1.00000
  Rh30 Rh 0.07499 0.53819 0.25000 1.00000
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