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Tb3Ho4Tm5

Alexandria ALEX

Alex-ID: agm003383706 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Ho4Tm5
Alex-ID
agm003383706
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.06
ų
Cell a
5.8090
Å
Cell b
8.4163
Å
Cell c
9.5155
Å
α angle
105.75
°
β angle
72.23
°
γ angle
69.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho4Tm5
Tb
3.00 · 25.0%
Ho
4.00 · 33.3%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2582
eV/atom
Formation energy
0.2509
eV/atom
Corrected total energy
-51.5578
eV
Raw total energy
-51.5578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
19.0310
Total magnetisation
0.4651
μB

Additional Information

Prototype ID

A3B4C5_46_spg12

Decomposition

Tb2Ho7 HoTm5 Tb2Ho

Computed at

2022-02-12 08:12:26.770528

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: agm003383706).

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 agm003383706
data_agm003383706
_cell_length_a     5.80897
_cell_length_b     8.41631
_cell_length_c     9.51553
_cell_angle_alpha  105.74706
_cell_angle_beta   72.22764
_cell_angle_gamma  69.81199
_cell_volume       377.05587
_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 0.52363 0.68570 0.26703 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.47637 0.31430 0.73297 1.00000
  Ho1 Ho 0.85938 0.22183 0.05941 1.00000
  Ho2 Ho 0.16649 0.04544 0.62158 1.00000
  Ho3 Ho 0.83351 0.95456 0.37842 1.00000
  Ho4 Ho 0.14062 0.77817 0.94059 1.00000
  Tm1 Tm 0.62599 0.94666 0.80136 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.21369 0.45887 0.11374 1.00000
  Tm4 Tm 0.78631 0.54113 0.88626 1.00000
  Tm5 Tm 0.37401 0.05334 0.19864 1.00000
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