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Ba2La(GeRh)2

Alexandria ALEX

Alex-ID: agm024267331 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2La(GeRh)2
Alex-ID
agm024267331
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
215.62
ų
Cell a
13.3085
Å
Cell b
13.3085
Å
Cell c
13.3085
Å
α angle
18.88
°
β angle
18.88
°
γ angle
18.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2La(GeRh)2
Ba
2.00 · 28.6%
La
1.00 · 14.3%
Ge
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.6601
eV/atom
Corrected total energy
-37.3311
eV
Raw total energy
-37.3311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

La4Ge3Rh4 LaRh Ba2Ge BaGeRh

Computed at

2025-05-02 16:48:05

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: agm024267331).

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 agm024267331
data_agm024267331
_cell_length_a     13.30846
_cell_length_b     13.30846
_cell_length_c     13.30846
_cell_angle_alpha  18.87756
_cell_angle_beta   18.87756
_cell_angle_gamma  18.87756
_cell_volume       215.62470
_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
  Ba1 Ba 0.89156 0.89156 0.89156 1.00000
  Ba2 Ba 0.10844 0.10844 0.10844 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.28213 0.28213 0.28213 1.00000
  Ge2 Ge 0.71787 0.71787 0.71787 1.00000
  Rh1 Rh 0.38729 0.38729 0.38729 1.00000
  Rh2 Rh 0.61271 0.61271 0.61271 1.00000
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