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Tb6HoPu

Alexandria ALEX

Alex-ID: agm005809203 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Tb6HoPu
Alex-ID
agm005809203
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
253.07
ų
Cell a
6.8557
Å
Cell b
6.4311
Å
Cell c
6.8915
Å
α angle
102.01
°
β angle
58.52
°
γ angle
93.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6HoPu
Tb
6.00 · 75.0%
Ho
1.00 · 12.5%
Pu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2277
eV/atom
Formation energy
0.2253
eV/atom
Corrected total energy
-44.9020
eV
Raw total energy
-44.9020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.7506
Total magnetisation
6.3713
μB

Additional Information

Prototype ID

ABC6_247_spg12

Decomposition

Tb5Ho Tb Pu

Computed at

2023-07-25 06:52:04.054270

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: agm005809203).

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 agm005809203
data_agm005809203
_cell_length_a     6.85571
_cell_length_b     6.43106
_cell_length_c     6.89152
_cell_angle_alpha  102.00754
_cell_angle_beta   58.52283
_cell_angle_gamma  93.56217
_cell_volume       253.06876
_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 0.09105 0.74346 0.48632 1.00000
  Tb2 Tb 0.56401 0.77306 0.53243 1.00000
  Tb3 Tb 0.43599 0.22694 0.46757 1.00000
  Tb4 Tb 0.90895 0.25654 0.51368 1.00000
  Tb5 Tb 0.56300 0.75127 0.00206 1.00000
  Tb6 Tb 0.43700 0.24874 0.99794 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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