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Tb8(HoTh)3

Alexandria ALEX

Alex-ID: agm005694945 · Space group: Immm (#71)

Basic Information

Formula
Tb8(HoTh)3
Alex-ID
agm005694945
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
451.43
ų
Cell a
5.6754
Å
Cell b
9.6115
Å
Cell c
9.6115
Å
α angle
102.49
°
β angle
72.83
°
γ angle
72.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8(HoTh)3
Tb
8.00 · 57.1%
Ho
3.00 · 21.4%
Th
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
0.1584
eV/atom
Corrected total energy
-70.8433
eV
Raw total energy
-70.8433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Tb3Ho3Th2 Tb5Ho Tb2Th

Computed at

2023-06-29 11:37:55.242169

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: agm005694945).

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 agm005694945
data_agm005694945
_cell_length_a     5.67537
_cell_length_b     9.61147
_cell_length_c     9.61146
_cell_angle_alpha  102.48554
_cell_angle_beta   72.83286
_cell_angle_gamma  72.83287
_cell_volume       451.42539
_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 0.65907 0.11864 0.56348 1.00000
  Tb2 Tb 0.34093 0.88136 0.43652 1.00000
  Tb3 Tb 0.65907 0.56348 0.11864 1.00000
  Tb4 Tb 0.34093 0.43652 0.88136 1.00000
  Tb5 Tb 0.83811 0.76438 0.55914 1.00000
  Tb6 Tb 0.16189 0.23562 0.44086 1.00000
  Tb7 Tb 0.83811 0.55914 0.76438 1.00000
  Tb8 Tb 0.16189 0.44086 0.23562 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.80892 0.19102 0.19102 1.00000
  Ho3 Ho 0.19108 0.80898 0.80898 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.81454 0.18546 1.00000
  Th3 Th 1.00000 0.18546 0.81454 1.00000
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