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Ba8GeRh2

Alexandria ALEX

Alex-ID: agm005994581 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba8GeRh2
Alex-ID
agm005994581
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
594.42
ų
Cell a
7.6910
Å
Cell b
9.4473
Å
Cell c
9.4464
Å
α angle
120.00
°
β angle
90.03
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8GeRh2
Ge
1.00 · 9.1%
Rh
2.00 · 18.2%
Ba
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2548
eV/atom
Formation energy
-0.0327
eV/atom
Corrected total energy
-35.0619
eV
Raw total energy
-35.0619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
10.9737
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_392_spg164

Decomposition

BaGeRh Ba2Ge Ba6Rh

Computed at

2023-10-19 15:09:09.717519

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: agm005994581).

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 agm005994581
data_agm005994581
_cell_length_a     7.69101
_cell_length_b     9.44733
_cell_length_c     9.44643
_cell_angle_alpha  119.99988
_cell_angle_beta   90.03107
_cell_angle_gamma  89.94957
_cell_volume       594.41646
_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
  Ge1 Ge 0.00000 0.00000 0.99999 1.00000
  Rh1 Rh 0.10088 0.33335 0.66666 1.00000
  Rh2 Rh 0.89912 0.66665 0.33330 1.00000
  Ba1 Ba 0.26957 0.66694 0.33323 1.00000
  Ba2 Ba 0.73043 0.33306 0.66674 1.00000
  Ba3 Ba 0.76168 0.83305 0.16706 1.00000
  Ba4 Ba 0.23843 0.16744 0.33414 1.00000
  Ba5 Ba 0.23844 0.66578 0.83284 1.00000
  Ba6 Ba 0.23832 0.16695 0.83294 1.00000
  Ba7 Ba 0.76157 0.83256 0.66585 1.00000
  Ba8 Ba 0.76156 0.33422 0.16716 1.00000
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