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Tb9Ho11Th4

Alexandria ALEX

Alex-ID: agm005753884 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb9Ho11Th4
Alex-ID
agm005753884
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
766.49
ų
Cell a
3.5801
Å
Cell b
15.4607
Å
Cell c
15.4607
Å
α angle
116.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb9Ho11Th4
Tb
9.00 · 37.5%
Ho
11.00 · 45.8%
Th
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
0.0775
eV/atom
Corrected total energy
-119.8846
eV
Raw total energy
-119.8846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
30.9029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C11_7_spg65

Decomposition

Tb3Ho3Th2 Ho2Th Tb2Ho

Computed at

2023-07-11 13:28:31.452780

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: agm005753884).

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 agm005753884
data_agm005753884
_cell_length_a     3.58014
_cell_length_b     15.46065
_cell_length_c     15.46065
_cell_angle_alpha  116.40479
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       766.48812
_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 0.61180 0.17317 1.00000
  Tb2 Tb 0.50000 0.38820 0.82683 1.00000
  Tb3 Tb 0.50000 0.17317 0.61180 1.00000
  Tb4 Tb 0.50000 0.82683 0.38820 1.00000
  Tb5 Tb 0.50000 0.79698 0.98402 1.00000
  Tb6 Tb 0.50000 0.20302 0.01598 1.00000
  Tb7 Tb 0.50000 0.98402 0.79698 1.00000
  Tb8 Tb 0.50000 0.01598 0.20302 1.00000
  Tb9 Tb 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.59609 0.96630 1.00000
  Ho2 Ho 0.00000 0.40391 0.03370 1.00000
  Ho3 Ho 0.00000 0.96630 0.59609 1.00000
  Ho4 Ho 0.00000 0.03370 0.40391 1.00000
  Ho5 Ho 0.00000 0.62402 0.37598 1.00000
  Ho6 Ho 0.00000 0.37598 0.62402 1.00000
  Ho7 Ho 0.00000 0.81319 0.18681 1.00000
  Ho8 Ho 0.00000 0.18681 0.81319 1.00000
  Ho9 Ho 0.00000 0.00000 0.00000 1.00000
  Ho10 Ho 0.00000 0.78607 0.78607 1.00000
  Ho11 Ho 0.00000 0.21393 0.21393 1.00000
  Th1 Th 0.50000 0.58344 0.75441 1.00000
  Th2 Th 0.50000 0.41656 0.24559 1.00000
  Th3 Th 0.50000 0.75441 0.58344 1.00000
  Th4 Th 0.50000 0.24559 0.41656 1.00000
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