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La3(HoTl2)2

Alexandria ALEX

Alex-ID: agm005667844 · Space group: P-3m1 (#164)

Basic Information

Formula
La3(HoTl2)2
Alex-ID
agm005667844
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
272.73
ų
Cell a
5.4441
Å
Cell b
5.4475
Å
Cell c
10.6167
Å
α angle
89.93
°
β angle
90.00
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(HoTl2)2
La
3.00 · 33.3%
Ho
2.00 · 22.2%
Tl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.3192
eV/atom
Corrected total energy
-36.2770
eV
Raw total energy
-36.2770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

La2Ho3Tl4 La5Tl3 LaTl

Computed at

2023-06-27 07:16:04.594849

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: agm005667844).

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 agm005667844
data_agm005667844
_cell_length_a     5.44407
_cell_length_b     5.44745
_cell_length_c     10.61673
_cell_angle_alpha  89.93388
_cell_angle_beta   89.99927
_cell_angle_gamma  60.02120
_cell_volume       272.72864
_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
  La1 La 0.33293 0.33417 0.42198 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.66707 0.66583 0.57802 1.00000
  Ho1 Ho 0.33375 0.33247 0.78149 1.00000
  Ho2 Ho 0.66625 0.66753 0.21851 1.00000
  Tl1 Tl 0.66692 0.66615 0.89735 1.00000
  Tl2 Tl 0.99952 0.00099 0.34007 1.00000
  Tl3 Tl 0.00048 0.99901 0.65993 1.00000
  Tl4 Tl 0.33308 0.33385 0.10265 1.00000
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