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Ac2Tl(BRh4)3

Alexandria ALEX

Alex-ID: agm004499591 · Space group: R-3m (#166)

Basic Information

Formula
Ac2Tl(BRh4)3
Alex-ID
agm004499591
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
305.55
ų
Cell a
7.5899
Å
Cell b
7.5899
Å
Cell c
7.5899
Å
α angle
59.49
°
β angle
59.49
°
γ angle
59.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tl(BRh4)3
Ac
2.00 · 11.1%
Tl
1.00 · 5.6%
B
3.00 · 16.7%
Rh
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3094
eV/atom
Formation energy
-0.0948
eV/atom
Corrected total energy
-120.5388
eV
Raw total energy
-120.5388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
20.9461
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

AcBRh3 Ac2(B2Rh3)3 Rh Tl

Computed at

2022-06-18 23:41:09.602945

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: agm004499591).

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 agm004499591
data_agm004499591
_cell_length_a     7.58990
_cell_length_b     7.58990
_cell_length_c     7.58990
_cell_angle_alpha  59.48603
_cell_angle_beta   59.48603
_cell_angle_gamma  59.48603
_cell_volume       305.55339
_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 0.59629 0.59629 0.59629 1.00000
  Ac2 Ac 0.40371 0.40371 0.40371 1.00000
  Tl1 Tl 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 0.27079 0.27079 0.88333 1.00000
  Rh2 Rh 0.84980 0.84980 0.47286 1.00000
  Rh3 Rh 0.47286 0.84980 0.84980 1.00000
  Rh4 Rh 0.88333 0.27079 0.27079 1.00000
  Rh5 Rh 0.84980 0.47286 0.84980 1.00000
  Rh6 Rh 0.27079 0.88333 0.27079 1.00000
  Rh7 Rh 0.72921 0.72921 0.11667 1.00000
  Rh8 Rh 0.15020 0.15020 0.52714 1.00000
  Rh9 Rh 0.52714 0.15020 0.15020 1.00000
  Rh10 Rh 0.11667 0.72921 0.72921 1.00000
  Rh11 Rh 0.15020 0.52714 0.15020 1.00000
  Rh12 Rh 0.72921 0.11667 0.72921 1.00000
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