Navigation

HEAS Data Platform · Materials Science Database

Ba8GeRh4

Alexandria ALEX

Alex-ID: agm098048528 · Space group: P1 (#1)

Basic Information

Formula
Ba8GeRh4
Alex-ID
agm098048528
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
467.58
ų
Cell a
4.8849
Å
Cell b
9.9885
Å
Cell c
10.7987
Å
α angle
64.86
°
β angle
80.88
°
γ angle
79.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8GeRh4
Ba
8.00 · 61.5%
Ge
1.00 · 7.7%
Rh
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1334
eV/atom
Formation energy
-0.1599
eV/atom
Corrected total energy
-51.4843
eV
Raw total energy
-51.4843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0399
eV
DOS at Fermi level
8.7718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_426_spg2

Decomposition

BaGeRh Ba3Rh BaRh

Computed at

2025-06-15 14:46:07

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: agm098048528).

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 agm098048528
data_agm098048528
_cell_length_a     4.88493
_cell_length_b     9.98850
_cell_length_c     10.79869
_cell_angle_alpha  64.86053
_cell_angle_beta   80.87837
_cell_angle_gamma  79.96124
_cell_volume       467.57509
_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 0.30531 0.21166 0.22191 1.00000
  Ba2 Ba 0.22681 0.62959 0.12778 1.00000
  Ba3 Ba 0.40799 0.70619 0.56881 1.00000
  Ba4 Ba 0.22617 0.10091 0.64628 1.00000
  Ba5 Ba 0.90032 0.89298 0.26634 1.00000
  Ba6 Ba 0.66770 0.39214 0.41904 1.00000
  Ba7 Ba 0.89064 0.32471 0.86748 1.00000
  Ba8 Ba 0.77178 0.78041 0.83644 1.00000
  Ge1 Ge 0.45434 0.01436 0.99282 1.00000
  Rh1 Rh 0.97990 0.97740 0.95584 1.00000
  Rh2 Rh 0.78724 0.43942 0.10130 1.00000
  Rh3 Rh 0.06326 0.53834 0.48518 1.00000
  Rh4 Rh 0.81855 0.99189 0.51078 1.00000
Get direct link