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Ba2Ac(GeRh)2

Alexandria ALEX

Alex-ID: agm025228570 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Ac(GeRh)2
Alex-ID
agm025228570
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
220.96
ų
Cell a
13.5932
Å
Cell b
13.5932
Å
Cell c
13.5932
Å
α angle
18.50
°
β angle
18.50
°
γ angle
18.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ac(GeRh)2
Ba
2.00 · 28.6%
Ac
1.00 · 14.3%
Ge
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-0.6371
eV/atom
Corrected total energy
-36.3511
eV
Raw total energy
-36.3511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7249
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

AcGeRh Ba2Ge BaGeRh AcRh

Computed at

2025-04-18 02:37:32

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: agm025228570).

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 agm025228570
data_agm025228570
_cell_length_a     13.59323
_cell_length_b     13.59323
_cell_length_c     13.59323
_cell_angle_alpha  18.50248
_cell_angle_beta   18.50248
_cell_angle_gamma  18.50248
_cell_volume       220.96372
_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 0.88988 0.88988 0.88988 1.00000
  Ba2 Ba 0.11012 0.11012 0.11012 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.27887 0.27887 0.27887 1.00000
  Ge2 Ge 0.72113 0.72113 0.72113 1.00000
  Rh1 Rh 0.38951 0.38951 0.38951 1.00000
  Rh2 Rh 0.61049 0.61049 0.61049 1.00000
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