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Tb2Pm(PuSe2)3

Alexandria ALEX

Alex-ID: agm045100894 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm(PuSe2)3
Alex-ID
agm045100894
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.29
ų
Cell a
7.1402
Å
Cell b
7.1402
Å
Cell c
7.2068
Å
α angle
80.49
°
β angle
80.49
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm(PuSe2)3
Tb
2.00 · 16.7%
Pm
1.00 · 8.3%
Pu
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-1.6829
eV/atom
Corrected total energy
-98.1499
eV
Raw total energy
-98.1499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
26.8289
Total magnetisation
17.5611
μB

Additional Information

Prototype ID

AB2C3D6_505_spg12

Decomposition

Tb2PuSe3 Tb2Pu3Se5 TbPm4Pu3Se8

Computed at

2024-11-03 00:13:20.755454

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: agm045100894).

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 agm045100894
data_agm045100894
_cell_length_a     7.14021
_cell_length_b     7.14021
_cell_length_c     7.20680
_cell_angle_alpha  80.48811
_cell_angle_beta   80.48811
_cell_angle_gamma  120.00808
_cell_volume       300.28655
_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 0.66738 0.33262 0.00000 1.00000
  Tb2 Tb 0.33262 0.66738 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.83548 0.16452 0.50000 1.00000
  Pu2 Pu 0.16452 0.83548 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.57835 0.91645 0.24998 1.00000
  Se2 Se 0.74393 0.74393 0.75249 1.00000
  Se3 Se 0.42165 0.08355 0.75002 1.00000
  Se4 Se 0.91645 0.57835 0.24998 1.00000
  Se5 Se 0.25607 0.25607 0.24751 1.00000
  Se6 Se 0.08355 0.42165 0.75002 1.00000
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