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Tb3Ho6Tl

Alexandria ALEX

Alex-ID: agm005996696 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tb3Ho6Tl
Alex-ID
agm005996696
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
616.93
ų
Cell a
3.4878
Å
Cell b
12.6903
Å
Cell c
14.1778
Å
α angle
100.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho6Tl
Tb
6.00 · 30.0%
Ho
12.00 · 60.0%
Tl
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-87.1166
eV
Raw total energy
-87.1166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
28.1138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_705_spg11

Decomposition

Tb2Ho7 TbHo8 Tb5Tl3

Computed at

2023-09-22 14:38:48

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: agm005996696).

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 agm005996696
data_agm005996696
_cell_length_a     3.48781
_cell_length_b     12.69032
_cell_length_c     14.17784
_cell_angle_alpha  100.54528
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       616.93194
_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 0.75000 0.42251 0.90318 1.00000
  Tb2 Tb 0.25000 0.57749 0.09682 1.00000
  Tb3 Tb 0.75000 0.62978 0.50326 1.00000
  Tb4 Tb 0.25000 0.37022 0.49674 1.00000
  Tb5 Tb 0.75000 0.07420 0.10173 1.00000
  Tb6 Tb 0.25000 0.92580 0.89827 1.00000
  Ho1 Ho 0.75000 0.48926 0.69058 1.00000
  Ho2 Ho 0.25000 0.51074 0.30942 1.00000
  Ho3 Ho 0.75000 0.80824 0.07589 1.00000
  Ho4 Ho 0.25000 0.19176 0.92411 1.00000
  Ho5 Ho 0.75000 0.34161 0.11745 1.00000
  Ho6 Ho 0.25000 0.65839 0.88255 1.00000
  Ho7 Ho 0.75000 0.75264 0.30826 1.00000
  Ho8 Ho 0.25000 0.24736 0.69174 1.00000
  Ho9 Ho 0.75000 0.11405 0.46669 1.00000
  Ho10 Ho 0.25000 0.88595 0.53331 1.00000
  Ho11 Ho 0.75000 0.77361 0.71476 1.00000
  Ho12 Ho 0.25000 0.22639 0.28524 1.00000
  Tl1 Tl 0.75000 0.03374 0.72245 1.00000
  Tl2 Tl 0.25000 0.96626 0.27755 1.00000
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