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Ac(Ge2Rh3)2

Alexandria ALEX

Alex-ID: agm003662686 · Space group: P-6m2 (#187)

Basic Information

Formula
Ac(Ge2Rh3)2
Alex-ID
agm003662686
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
180.57
ų
Cell a
3.9397
Å
Cell b
7.2750
Å
Cell c
7.2750
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Ge2Rh3)2
Ac
1.00 · 9.1%
Ge
4.00 · 36.4%
Rh
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7263
eV/atom
Corrected total energy
-74.6761
eV
Raw total energy
-74.6761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Ac(Ge2Rh3)2

Computed at

2022-04-08 11:07:54.593785

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: agm003662686).

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 agm003662686
data_agm003662686
_cell_length_a     3.93968
_cell_length_b     7.27496
_cell_length_c     7.27496
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.57302
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.79824 0.59648 1.00000
  Ge2 Ge 0.50000 0.40352 0.20176 1.00000
  Ge3 Ge 0.50000 0.79824 0.20176 1.00000
  Ge4 Ge 0.00000 0.33333 0.66667 1.00000
  Rh1 Rh 0.00000 0.53287 0.06575 1.00000
  Rh2 Rh 0.50000 0.59644 0.79822 1.00000
  Rh3 Rh 0.00000 0.53287 0.46713 1.00000
  Rh4 Rh 0.00000 0.93425 0.46713 1.00000
  Rh5 Rh 0.50000 0.20178 0.79822 1.00000
  Rh6 Rh 0.50000 0.20178 0.40356 1.00000
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