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Ac8HoTl6

Alexandria ALEX

Alex-ID: agm003698554 · Space group: R-3 (#148)

Basic Information

Formula
Ac8HoTl6
Alex-ID
agm003698554
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
582.51
ų
Cell a
9.7874
Å
Cell b
9.7874
Å
Cell c
9.0131
Å
α angle
57.11
°
β angle
57.11
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8HoTl6
Ac
8.00 · 53.3%
Ho
1.00 · 6.7%
Tl
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
-0.1611
eV/atom
Corrected total energy
-54.0603
eV
Raw total energy
-54.0603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

Ac5Tl4 Ac5Tl3 Ac2Ho3Tl4

Computed at

2022-04-13 11:46:34.736631

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: agm003698554).

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 agm003698554
data_agm003698554
_cell_length_a     9.78738
_cell_length_b     9.78738
_cell_length_c     9.01306
_cell_angle_alpha  57.11497
_cell_angle_beta   57.11497
_cell_angle_gamma  60.00000
_cell_volume       582.51388
_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 0.54656 0.22705 0.33610 1.00000
  Ac2 Ac 0.77295 0.10971 0.66390 1.00000
  Ac3 Ac 0.10971 0.45344 0.66390 1.00000
  Ac4 Ac 0.66363 0.66363 0.00911 1.00000
  Ac5 Ac 0.33637 0.33637 0.99089 1.00000
  Ac6 Ac 0.89029 0.54656 0.33610 1.00000
  Ac7 Ac 0.22705 0.89029 0.33610 1.00000
  Ac8 Ac 0.45344 0.77295 0.66390 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.37177 0.05566 0.83184 1.00000
  Tl2 Tl 0.94434 0.25927 0.16816 1.00000
  Tl3 Tl 0.25927 0.62823 0.16816 1.00000
  Tl4 Tl 0.74073 0.37177 0.83184 1.00000
  Tl5 Tl 0.05566 0.74073 0.83184 1.00000
  Tl6 Tl 0.62823 0.94434 0.16816 1.00000
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