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TbHo2TmTl4

Alexandria ALEX

Alex-ID: agm017990975 · Space group: R-3m (#166)

Basic Information

Formula
TbHo2TmTl4
Alex-ID
agm017990975
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.02
ų
Cell a
9.2612
Å
Cell b
9.2612
Å
Cell c
9.2612
Å
α angle
33.63
°
β angle
33.63
°
γ angle
33.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo2TmTl4
Tb
1.00 · 12.5%
Ho
2.00 · 25.0%
Tm
1.00 · 12.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.3281
eV/atom
Corrected total energy
-30.3506
eV
Raw total energy
-30.3506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
6.6727
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_936_spg5

Decomposition

Tb2TmTl3 Ho2TmTl3 TbHo2Tl3

Computed at

2024-12-06 09:27:18

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: agm017990975).

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 agm017990975
data_agm017990975
_cell_length_a     9.26116
_cell_length_b     9.26116
_cell_length_c     9.26116
_cell_angle_alpha  33.62813
_cell_angle_beta   33.62813
_cell_angle_gamma  33.62813
_cell_volume       217.01836
_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 0.00000 0.00000 1.00000
  Ho1 Ho 0.24954 0.24954 0.24954 1.00000
  Ho2 Ho 0.75046 0.75046 0.75046 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.87427 0.87427 0.87427 1.00000
  Tl2 Tl 0.62423 0.62423 0.62423 1.00000
  Tl3 Tl 0.12573 0.12573 0.12573 1.00000
  Tl4 Tl 0.37577 0.37577 0.37577 1.00000
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