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AcGaSiRh6

Alexandria ALEX

Alex-ID: agm005070747 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
AcGaSiRh6
Alex-ID
agm005070747
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
328.31
ų
Cell a
6.2185
Å
Cell b
9.2693
Å
Cell c
7.9742
Å
α angle
125.54
°
β angle
112.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcGaSiRh6
Ac
2.00 · 11.1%
Ga
2.00 · 11.1%
Si
2.00 · 11.1%
Rh
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4549
eV/atom
Formation energy
-0.1631
eV/atom
Corrected total energy
-116.2749
eV
Raw total energy
-116.2749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
14.9774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_135_spg74

Decomposition

AcSi2Rh5 AcGa2Rh3 Rh

Computed at

2022-08-10 01:47:27.598981

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: agm005070747).

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 agm005070747
data_agm005070747
_cell_length_a     6.21853
_cell_length_b     9.26933
_cell_length_c     7.97423
_cell_angle_alpha  125.53538
_cell_angle_beta   112.94915
_cell_angle_gamma  90.00000
_cell_volume       328.30747
_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 0.82760 0.57760 0.65519 1.00000
  Ac2 Ac 0.17240 0.42240 0.34481 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.43269 0.68269 0.86538 1.00000
  Rh2 Rh 0.91699 0.16699 0.83398 1.00000
  Rh3 Rh 0.90428 0.11462 0.26294 1.00000
  Rh4 Rh 0.35866 0.64832 0.26294 1.00000
  Rh5 Rh 0.35866 0.11462 0.26294 1.00000
  Rh6 Rh 0.90428 0.64832 0.26294 1.00000
  Rh7 Rh 0.56731 0.31731 0.13462 1.00000
  Rh8 Rh 0.08301 0.83301 0.16602 1.00000
  Rh9 Rh 0.09572 0.88538 0.73706 1.00000
  Rh10 Rh 0.64134 0.35168 0.73706 1.00000
  Rh11 Rh 0.64134 0.88538 0.73706 1.00000
  Rh12 Rh 0.09572 0.35168 0.73706 1.00000
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