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TmPu4Se5

Alexandria ALEX

Alex-ID: agm014798769 · Space group: Immm (#71)

Basic Information

Formula
TmPu4Se5
Alex-ID
agm014798769
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
248.12
ų
Cell a
10.9147
Å
Cell b
10.9147
Å
Cell c
10.9147
Å
α angle
158.24
°
β angle
148.97
°
γ angle
38.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPu4Se5
Tm
1.00 · 10.0%
Pu
4.00 · 40.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-1.5610
eV/atom
Corrected total energy
-94.8622
eV
Raw total energy
-94.8622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
37.5018
Total magnetisation
-23.2983
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Tm2Pu3Se5 PuSe

Computed at

2025-02-13 00:13:04

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: agm014798769).

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 agm014798769
data_agm014798769
_cell_length_a     10.91469
_cell_length_b     10.91469
_cell_length_c     10.91469
_cell_angle_alpha  158.24064
_cell_angle_beta   148.97089
_cell_angle_gamma  38.21875
_cell_volume       248.11581
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.40039 0.40039 0.00000 1.00000
  Pu2 Pu 0.80163 0.80163 0.00000 1.00000
  Pu3 Pu 0.19837 0.19837 0.00000 1.00000
  Pu4 Pu 0.59961 0.59961 0.00000 1.00000
  Se1 Se 0.29949 0.79949 0.50000 1.00000
  Se2 Se 0.70051 0.20051 0.50000 1.00000
  Se3 Se 0.09640 0.59640 0.50000 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
  Se5 Se 0.90360 0.40360 0.50000 1.00000
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