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Tb2Ho6Tl

Alexandria ALEX

Alex-ID: agm005681536 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Ho6Tl
Alex-ID
agm005681536
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
544.78
ų
Cell a
6.0529
Å
Cell b
12.2797
Å
Cell c
10.6009
Å
α angle
44.20
°
β angle
89.80
°
γ angle
84.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho6Tl
Tb
4.00 · 22.2%
Ho
12.00 · 66.7%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.0497
eV/atom
Corrected total energy
-79.0988
eV
Raw total energy
-79.0988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
24.4179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2007_spg2

Decomposition

Ho9Tl4 TbHo8 Tb5Tl3

Computed at

2023-07-13 02:59:29.907618

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: agm005681536).

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 agm005681536
data_agm005681536
_cell_length_a     6.05285
_cell_length_b     12.27973
_cell_length_c     10.60090
_cell_angle_alpha  44.20242
_cell_angle_beta   89.80159
_cell_angle_gamma  84.70995
_cell_volume       544.77581
_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
  Tb1 Tb 0.14151 0.66513 0.86171 1.00000
  Tb2 Tb 0.24957 0.99951 0.41719 1.00000
  Tb3 Tb 0.85849 0.33487 0.13829 1.00000
  Tb4 Tb 0.75043 0.00049 0.58281 1.00000
  Ho1 Ho 0.64382 0.66372 0.69755 1.00000
  Ho2 Ho 0.83865 0.34485 0.47214 1.00000
  Ho3 Ho 0.35618 0.33628 0.30245 1.00000
  Ho4 Ho 0.16135 0.65515 0.52786 1.00000
  Ho5 Ho 0.76035 0.99516 0.25416 1.00000
  Ho6 Ho 0.64095 0.66830 0.02646 1.00000
  Ho7 Ho 0.23965 0.00484 0.74584 1.00000
  Ho8 Ho 0.35905 0.33170 0.97354 1.00000
  Ho9 Ho 0.16133 0.66067 0.20714 1.00000
  Ho10 Ho 0.25376 0.00259 0.07863 1.00000
  Ho11 Ho 0.83867 0.33933 0.79286 1.00000
  Ho12 Ho 0.74624 0.99741 0.92137 1.00000
  Tl1 Tl 0.34175 0.32485 0.64415 1.00000
  Tl2 Tl 0.65825 0.67515 0.35585 1.00000
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