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Tb3Ho2Tl

Alexandria ALEX

Alex-ID: agm005668490 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3Ho2Tl
Alex-ID
agm005668490
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
179.11
ų
Cell a
4.8564
Å
Cell b
4.8778
Å
Cell c
7.9445
Å
α angle
107.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho2Tl
Tb
3.00 · 50.0%
Ho
2.00 · 33.3%
Tl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.1084
eV/atom
Corrected total energy
-26.0707
eV
Raw total energy
-26.0707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
6.8800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

Tb2Ho7 Tb2Ho Tb5Tl3

Computed at

2023-08-25 05:03:33.299068

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: agm005668490).

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 agm005668490
data_agm005668490
_cell_length_a     4.85644
_cell_length_b     4.87783
_cell_length_c     7.94447
_cell_angle_alpha  107.87825
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.10769
_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 0.50000 0.16928 0.33856 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.50000 0.83072 0.66144 1.00000
  Ho1 Ho 0.00000 0.66296 0.32591 1.00000
  Ho2 Ho 0.00000 0.33704 0.67409 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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