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LiAc2HoTl6

Alexandria ALEX

Alex-ID: agm004943751 · Space group: I4/m (#87)

Basic Information

Formula
LiAc2HoTl6
Alex-ID
agm004943751
Elements
4
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
312.81
ų
Cell a
7.6202
Å
Cell b
7.6203
Å
Cell c
7.6105
Å
α angle
60.04
°
β angle
60.04
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc2HoTl6
Li
1.00 · 10.0%
Ac
2.00 · 20.0%
Ho
1.00 · 10.0%
Tl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1895
eV/atom
Formation energy
-0.1458
eV/atom
Corrected total energy
-30.3653
eV
Raw total energy
-30.3653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
2.7789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

LiHoTl2 AcTl3 Ac3Tl5

Computed at

2023-01-13 06:21:10.695192

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: agm004943751).

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 agm004943751
data_agm004943751
_cell_length_a     7.62022
_cell_length_b     7.62033
_cell_length_c     7.61050
_cell_angle_alpha  60.03932
_cell_angle_beta   60.03801
_cell_angle_gamma  90.01719
_cell_volume       312.81050
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.24917 0.75084 0.50000 1.00000
  Ac2 Ac 0.75083 0.24916 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.23054 0.76945 0.00001 1.00000
  Tl2 Tl 0.77240 0.77240 0.99409 1.00000
  Tl3 Tl 0.23616 0.23617 0.53832 1.00000
  Tl4 Tl 0.76946 0.23055 0.99999 1.00000
  Tl5 Tl 0.22760 0.22760 0.00591 1.00000
  Tl6 Tl 0.76384 0.76383 0.46168 1.00000
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