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TbHo(PuSe2)2

Alexandria ALEX

Alex-ID: agm030559800 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
TbHo(PuSe2)2
Alex-ID
agm030559800
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
196.37
ų
Cell a
7.1117
Å
Cell b
7.1117
Å
Cell c
7.1117
Å
α angle
131.71
°
β angle
131.71
°
γ angle
70.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo(PuSe2)2
Tb
1.00 · 12.5%
Ho
1.00 · 12.5%
Pu
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-1.6523
eV/atom
Corrected total energy
-65.0556
eV
Raw total energy
-65.0556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1902
Total magnetisation
11.6413
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Tb2PuSe3 Ho2Pu3Se5

Computed at

2025-07-01 11:21:44

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: agm030559800).

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 agm030559800
data_agm030559800
_cell_length_a     7.11174
_cell_length_b     7.11174
_cell_length_c     7.11174
_cell_angle_alpha  131.70888
_cell_angle_beta   131.70888
_cell_angle_gamma  70.68922
_cell_volume       196.37120
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.75000 0.25000 0.50000 1.00000
  Pu2 Pu 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.24852 0.24852 0.00000 1.00000
  Se4 Se 0.75148 0.75148 0.00000 1.00000
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