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Tb12Ho4Pu

Alexandria ALEX

Alex-ID: agm099490271 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb12Ho4Pu
Alex-ID
agm099490271
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
540.49
ų
Cell a
10.0733
Å
Cell b
10.0733
Å
Cell c
5.3265
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Ho4Pu
Tb
12.00 · 70.6%
Ho
4.00 · 23.5%
Pu
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1603
eV/atom
Formation energy
0.1563
eV/atom
Corrected total energy
-85.5774
eV
Raw total energy
-85.5774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
22.5966
Total magnetisation
6.4279
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

Tb5Ho Tb2Ho Pu

Computed at

2025-04-21 12:14:24

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: agm099490271).

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 agm099490271
data_agm099490271
_cell_length_a     10.07332
_cell_length_b     10.07332
_cell_length_c     5.32650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       540.48918
_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 0.21737 0.50000 1.00000
  Tb2 Tb 0.00000 0.24069 0.50000 1.00000
  Tb3 Tb 0.50000 0.78263 0.50000 1.00000
  Tb4 Tb 0.00000 0.75931 0.50000 1.00000
  Tb5 Tb 0.21737 0.50000 0.50000 1.00000
  Tb6 Tb 0.78263 0.50000 0.50000 1.00000
  Tb7 Tb 0.24069 0.00000 0.50000 1.00000
  Tb8 Tb 0.75931 0.00000 0.50000 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.50000 0.00000 1.00000
  Tb11 Tb 0.50000 0.00000 0.00000 1.00000
  Tb12 Tb 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25380 0.25380 0.00000 1.00000
  Ho2 Ho 0.74620 0.25380 0.00000 1.00000
  Ho3 Ho 0.25380 0.74620 0.00000 1.00000
  Ho4 Ho 0.74620 0.74620 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
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