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Ac2Th(SiRh4)3

Alexandria ALEX

Alex-ID: agm004496551 · Space group: R-3m (#166)

Basic Information

Formula
Ac2Th(SiRh4)3
Alex-ID
agm004496551
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
349.16
ų
Cell a
7.5553
Å
Cell b
7.5553
Å
Cell c
7.5553
Å
α angle
66.74
°
β angle
66.74
°
γ angle
66.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Th(SiRh4)3
Ac
2.00 · 11.1%
Th
1.00 · 5.6%
Si
3.00 · 16.7%
Rh
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4789
eV/atom
Formation energy
-0.2628
eV/atom
Corrected total energy
-124.8558
eV
Raw total energy
-124.8558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_101_spg166

Decomposition

Th2SiRh6 AcSi2Rh5 AcRh3 Rh

Computed at

2022-06-21 00:09:08.730519

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: agm004496551).

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 agm004496551
data_agm004496551
_cell_length_a     7.55532
_cell_length_b     7.55532
_cell_length_c     7.55532
_cell_angle_alpha  66.74498
_cell_angle_beta   66.74498
_cell_angle_gamma  66.74498
_cell_volume       349.16006
_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 0.60223 0.60223 0.60223 1.00000
  Ac2 Ac 0.39777 0.39777 0.39777 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  Si3 Si 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.34522 0.34522 0.90464 1.00000
  Rh2 Rh 0.85506 0.85506 0.39260 1.00000
  Rh3 Rh 0.39260 0.85506 0.85506 1.00000
  Rh4 Rh 0.90464 0.34522 0.34522 1.00000
  Rh5 Rh 0.85506 0.39260 0.85506 1.00000
  Rh6 Rh 0.34522 0.90464 0.34522 1.00000
  Rh7 Rh 0.65478 0.65478 0.09536 1.00000
  Rh8 Rh 0.14494 0.14494 0.60740 1.00000
  Rh9 Rh 0.60740 0.14494 0.14494 1.00000
  Rh10 Rh 0.09536 0.65478 0.65478 1.00000
  Rh11 Rh 0.14494 0.60740 0.14494 1.00000
  Rh12 Rh 0.65478 0.09536 0.65478 1.00000
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