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TbHo2(PuP2)3

Alexandria ALEX

Alex-ID: agm044189114 · Space group: C2/m (#12)

Basic Information

Formula
TbHo2(PuP2)3
Alex-ID
agm044189114
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.81
ų
Cell a
8.9204
Å
Cell b
8.9204
Å
Cell c
7.9629
Å
α angle
77.20
°
β angle
77.20
°
γ angle
25.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo2(PuP2)3
Tb
1.00 · 8.3%
Ho
2.00 · 16.7%
Pu
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-1.3588
eV/atom
Corrected total energy
-105.5503
eV
Raw total energy
-105.5503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
33.2318
Total magnetisation
-4.8213
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Tb3HoP4 TbHo3P4 HoPu2P3

Computed at

2024-08-24 23:45:07.473636

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: agm044189114).

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 agm044189114
data_agm044189114
_cell_length_a     8.92035
_cell_length_b     8.92035
_cell_length_c     7.96288
_cell_angle_alpha  77.19762
_cell_angle_beta   77.19762
_cell_angle_gamma  25.92968
_cell_volume       269.80720
_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 0.50000 0.00000 1.00000
  Ho1 Ho 0.83321 0.83321 0.83450 1.00000
  Ho2 Ho 0.16679 0.16679 0.16550 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.16717 0.16717 0.66874 1.00000
  Pu3 Pu 0.83283 0.83283 0.33126 1.00000
  P1 P 0.66717 0.66717 0.91431 1.00000
  P2 P 0.66773 0.66773 0.42034 1.00000
  P3 P 0.33283 0.33283 0.08569 1.00000
  P4 P 0.99969 0.99969 0.25495 1.00000
  P5 P 0.00031 0.00031 0.74505 1.00000
  P6 P 0.33227 0.33227 0.57966 1.00000
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