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TbHo5TlIn2

Alexandria ALEX

Alex-ID: agm005176964 · Space group: I4/mcm (#140)

Basic Information

Formula
TbHo5TlIn2
Alex-ID
agm005176964
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
518.10
ų
Cell a
8.5145
Å
Cell b
8.5145
Å
Cell c
9.3446
Å
α angle
117.10
°
β angle
117.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo5TlIn2
Tb
2.00 · 11.1%
Ho
10.00 · 55.6%
Tl
2.00 · 11.1%
In
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2908
eV/atom
Formation energy
-0.0298
eV/atom
Corrected total energy
-71.3977
eV
Raw total energy
-71.3977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3793
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Ho9Tl4 TbHo8 Ho2In Tb5Tl3

Computed at

2023-01-07 22:24:26.329747

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: agm005176964).

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 agm005176964
data_agm005176964
_cell_length_a     8.51454
_cell_length_b     8.51454
_cell_length_c     9.34455
_cell_angle_alpha  117.10282
_cell_angle_beta   117.10282
_cell_angle_gamma  90.00000
_cell_volume       518.10029
_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 0.25000 0.75000 0.50000 1.00000
  Tb2 Tb 0.75000 0.25000 0.50000 1.00000
  Ho1 Ho 0.92402 0.42402 0.26738 1.00000
  Ho2 Ho 0.65664 0.15664 0.73262 1.00000
  Ho3 Ho 0.07598 0.57598 0.73262 1.00000
  Ho4 Ho 0.15664 0.07598 0.73262 1.00000
  Ho5 Ho 0.57598 0.65664 0.73262 1.00000
  Ho6 Ho 0.84336 0.92402 0.26738 1.00000
  Ho7 Ho 0.42402 0.34336 0.26738 1.00000
  Ho8 Ho 0.34336 0.84336 0.26738 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.25000 0.25000 0.50000 1.00000
  Tl2 Tl 0.75000 0.75000 0.50000 1.00000
  In1 In 0.11071 0.38929 0.00000 1.00000
  In2 In 0.61071 0.11071 1.00000 1.00000
  In3 In 0.38929 0.88929 0.00000 1.00000
  In4 In 0.88929 0.61071 0.00000 1.00000
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