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Ac2Sn(BRh4)3

Alexandria ALEX

Alex-ID: agm004499366 · Space group: R-3m (#166)

Basic Information

Formula
Ac2Sn(BRh4)3
Alex-ID
agm004499366
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
300.28
ų
Cell a
7.4709
Å
Cell b
7.4709
Å
Cell c
7.4709
Å
α angle
60.82
°
β angle
60.82
°
γ angle
60.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sn(BRh4)3
Ac
2.00 · 11.1%
Sn
1.00 · 5.6%
B
3.00 · 16.7%
Rh
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3101
eV/atom
Formation energy
-0.1687
eV/atom
Corrected total energy
-123.5055
eV
Raw total energy
-123.5055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0484
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

AcBRh3 Sn2BRh6 Ac2(B2Rh3)3 Rh

Computed at

2022-06-18 23:40:36.135007

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: agm004499366).

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 agm004499366
data_agm004499366
_cell_length_a     7.47090
_cell_length_b     7.47090
_cell_length_c     7.47090
_cell_angle_alpha  60.81582
_cell_angle_beta   60.81582
_cell_angle_gamma  60.81582
_cell_volume       300.27626
_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 0.59618 0.59618 0.59618 1.00000
  Ac2 Ac 0.40382 0.40382 0.40382 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  B2 B 0.00000 0.50000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.27107 0.27107 0.88484 1.00000
  Rh2 Rh 0.85336 0.85336 0.45194 1.00000
  Rh3 Rh 0.45194 0.85336 0.85336 1.00000
  Rh4 Rh 0.88484 0.27107 0.27107 1.00000
  Rh5 Rh 0.85336 0.45194 0.85336 1.00000
  Rh6 Rh 0.27107 0.88484 0.27107 1.00000
  Rh7 Rh 0.72893 0.72893 0.11516 1.00000
  Rh8 Rh 0.14664 0.14664 0.54806 1.00000
  Rh9 Rh 0.54806 0.14664 0.14664 1.00000
  Rh10 Rh 0.11516 0.72893 0.72893 1.00000
  Rh11 Rh 0.14664 0.54806 0.14664 1.00000
  Rh12 Rh 0.72893 0.11516 0.72893 1.00000
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