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TbHo2TmTl2

Alexandria ALEX

Alex-ID: agm004740656 · Space group: Pmc2_1 (#26)

Basic Information

Formula
TbHo2TmTl2
Alex-ID
agm004740656
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
342.16
ų
Cell a
5.0636
Å
Cell b
6.8252
Å
Cell c
9.9005
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo2TmTl2
Tb
2.00 · 16.7%
Ho
4.00 · 33.3%
Tm
2.00 · 16.7%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.2648
eV/atom
Corrected total energy
-49.1643
eV
Raw total energy
-49.1643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
11.8358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_280_spg26

Decomposition

Tb3Tm2Tl3 Ho3Tm2Tl3 Ho9Tl4 HoTm5

Computed at

2022-07-12 04:38:30.037761

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: agm004740656).

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 agm004740656
data_agm004740656
_cell_length_a     5.06356
_cell_length_b     6.82517
_cell_length_c     9.90051
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.15856
_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 0.00000 0.96037 0.45641 1.00000
  Tb2 Tb 0.00000 0.46037 0.54359 1.00000
  Ho1 Ho 0.50000 0.05328 0.04438 1.00000
  Ho2 Ho 0.00000 0.33835 0.18608 1.00000
  Ho3 Ho 0.50000 0.55328 0.95562 1.00000
  Ho4 Ho 0.00000 0.83835 0.81392 1.00000
  Tm1 Tm 0.50000 0.17630 0.69000 1.00000
  Tm2 Tm 0.50000 0.67630 0.31000 1.00000
  Tl1 Tl 0.00000 0.29855 0.86573 1.00000
  Tl2 Tl 0.50000 0.21874 0.36853 1.00000
  Tl3 Tl 0.00000 0.79855 0.13427 1.00000
  Tl4 Tl 0.50000 0.71874 0.63147 1.00000
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