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Tb5Ho2Th

Alexandria ALEX

Alex-ID: agm013011111 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb5Ho2Th
Alex-ID
agm013011111
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
256.16
ų
Cell a
5.9278
Å
Cell b
5.9278
Å
Cell c
7.2899
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Ho2Th
Tb
5.00 · 62.5%
Ho
2.00 · 25.0%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
0.1422
eV/atom
Corrected total energy
-38.6032
eV
Raw total energy
-38.6032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5735
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB2C5_765_spg5

Decomposition

Tb3Ho3Th2 Tb5Ho Tb2Th

Computed at

2024-06-01 22:05:55.855991

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: agm013011111).

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 agm013011111
data_agm013011111
_cell_length_a     5.92777
_cell_length_b     5.92777
_cell_length_c     7.28995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.15741
_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 0.00000 0.75013 1.00000
  Tb2 Tb 0.50000 0.00000 0.24987 1.00000
  Tb3 Tb 0.00000 0.50000 0.75013 1.00000
  Tb4 Tb 0.00000 0.50000 0.24987 1.00000
  Tb5 Tb 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
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