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Ac6Tl2Rh

Alexandria ALEX

Alex-ID: agm033781772 · Space group: P-62m (#189)

Basic Information

Formula
Ac6Tl2Rh
Alex-ID
agm033781772
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
326.02
ų
Cell a
9.5154
Å
Cell b
9.5154
Å
Cell c
4.1577
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Tl2Rh
Ac
6.00 · 66.7%
Tl
2.00 · 22.2%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.3399
eV/atom
Corrected total energy
-39.7941
eV
Raw total energy
-39.7941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8568
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Ac5Tl2Rh Ac

Computed at

2024-12-11 23:12:57

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: agm033781772).

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 agm033781772
data_agm033781772
_cell_length_a     9.51536
_cell_length_b     9.51536
_cell_length_c     4.15773
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       326.01517
_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 0.00000 0.76537 0.00000 1.00000
  Ac2 Ac 0.23463 0.23463 0.00000 1.00000
  Ac3 Ac 0.76537 0.00000 0.00000 1.00000
  Ac4 Ac 0.40642 0.00000 0.50000 1.00000
  Ac5 Ac 0.59358 0.59358 0.50000 1.00000
  Ac6 Ac 0.00000 0.40642 0.50000 1.00000
  Tl1 Tl 0.66667 0.33333 0.00000 1.00000
  Tl2 Tl 0.33333 0.66667 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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