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TbHo5Th3

Alexandria ALEX

Alex-ID: agm003565331 · Space group: C2/m (#12)

Basic Information

Formula
TbHo5Th3
Alex-ID
agm003565331
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
627.53
ų
Cell a
7.4902
Å
Cell b
7.4902
Å
Cell c
12.2761
Å
α angle
84.78
°
β angle
84.78
°
γ angle
66.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo5Th3
Tb
2.00 · 11.1%
Ho
10.00 · 55.6%
Th
6.00 · 33.3%

Energy & Stability

Energy above hull
0.5695
eV/atom
Formation energy
0.5555
eV/atom
Corrected total energy
-89.5854
eV
Raw total energy
-89.5854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
27.5731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_204_spg12

Decomposition

Tb3Ho3Th2 Ho2Th HoTh

Computed at

2022-03-25 08:33:58.003330

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: agm003565331).

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 agm003565331
data_agm003565331
_cell_length_a     7.49020
_cell_length_b     7.49020
_cell_length_c     12.27608
_cell_angle_alpha  84.77618
_cell_angle_beta   84.77618
_cell_angle_gamma  66.43265
_cell_volume       627.52968
_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 0.13869 0.13869 0.73332 1.00000
  Tb2 Tb 0.86131 0.86131 0.26668 1.00000
  Ho1 Ho 0.93900 0.32826 0.22561 1.00000
  Ho2 Ho 0.32835 0.67165 0.00000 1.00000
  Ho3 Ho 0.74407 0.74407 0.02241 1.00000
  Ho4 Ho 0.55611 0.55611 0.37808 1.00000
  Ho5 Ho 0.44389 0.44389 0.62192 1.00000
  Ho6 Ho 0.25593 0.25593 0.97759 1.00000
  Ho7 Ho 0.32826 0.93900 0.22561 1.00000
  Ho8 Ho 0.67165 0.32835 0.00000 1.00000
  Ho9 Ho 0.06100 0.67174 0.77439 1.00000
  Ho10 Ho 0.67174 0.06100 0.77439 1.00000
  Th1 Th 0.62358 0.62358 0.78350 1.00000
  Th2 Th 0.73932 0.73932 0.54389 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  Th5 Th 0.37642 0.37642 0.21650 1.00000
  Th6 Th 0.26068 0.26068 0.45611 1.00000
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