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Ac2GaRh3

Alexandria ALEX

Alex-ID: agm005684193 · Space group: R-3m (#166)

Basic Information

Formula
Ac2GaRh3
Alex-ID
agm005684193
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
124.20
ų
Cell a
5.3464
Å
Cell b
5.3464
Å
Cell c
5.3464
Å
α angle
66.97
°
β angle
66.97
°
γ angle
66.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2GaRh3
Ac
2.00 · 33.3%
Ga
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-0.6948
eV/atom
Corrected total energy
-37.4692
eV
Raw total energy
-37.4692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

AcGa2Rh3 AcRh

Computed at

2023-08-18 01:29:06.300097

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: agm005684193).

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 agm005684193
data_agm005684193
_cell_length_a     5.34637
_cell_length_b     5.34637
_cell_length_c     5.34637
_cell_angle_alpha  66.96656
_cell_angle_beta   66.96656
_cell_angle_gamma  66.96656
_cell_volume       124.19997
_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 0.36627 0.36627 0.36627 1.00000
  Ac2 Ac 0.63373 0.63373 0.63373 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
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