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Tb12Ho5Th2

Alexandria ALEX

Alex-ID: agm005667895 · Space group: P-1 (#2)

Basic Information

Formula
Tb12Ho5Th2
Alex-ID
agm005667895
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
603.67
ų
Cell a
6.1677
Å
Cell b
9.4016
Å
Cell c
11.7734
Å
α angle
117.08
°
β angle
94.94
°
γ angle
83.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Ho5Th2
Tb
12.00 · 63.2%
Ho
5.00 · 26.3%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
0.0250
eV/atom
Corrected total energy
-92.8508
eV
Raw total energy
-92.8508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.2608
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B5C12_487_spg2

Decomposition

Tb3Ho3Th2 Tb5Ho Tb2Ho

Computed at

2023-06-26 12:22:38.802385

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: agm005667895).

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 agm005667895
data_agm005667895
_cell_length_a     6.16767
_cell_length_b     9.40162
_cell_length_c     11.77342
_cell_angle_alpha  117.08294
_cell_angle_beta   94.93743
_cell_angle_gamma  83.70478
_cell_volume       603.66653
_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 0.10354 0.15583 0.28619 1.00000
  Tb2 Tb 0.31578 0.47645 0.86801 1.00000
  Tb3 Tb 0.78932 0.68869 0.92174 1.00000
  Tb4 Tb 0.05180 0.58137 0.39514 1.00000
  Tb5 Tb 0.52629 0.78978 0.44674 1.00000
  Tb6 Tb 0.36981 0.05248 0.76538 1.00000
  Tb7 Tb 0.63019 0.94752 0.23462 1.00000
  Tb8 Tb 0.94820 0.41863 0.60486 1.00000
  Tb9 Tb 0.47371 0.21022 0.55326 1.00000
  Tb10 Tb 0.68422 0.52355 0.13199 1.00000
  Tb11 Tb 0.21068 0.31131 0.07826 1.00000
  Tb12 Tb 0.89646 0.84417 0.71381 1.00000
  Ho1 Ho 0.41994 0.63141 0.65785 1.00000
  Ho2 Ho 0.15896 0.73778 0.18343 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.84104 0.26222 0.81657 1.00000
  Ho5 Ho 0.58006 0.36859 0.34215 1.00000
  Th1 Th 0.73640 0.10381 0.02621 1.00000
  Th2 Th 0.26360 0.89619 0.97379 1.00000
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