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Pu2TeSe2

Alexandria ALEX

Alex-ID: agm003398482 · Space group: Immm (#71)

Basic Information

Formula
Pu2TeSe2
Alex-ID
agm003398482
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
165.50
ų
Cell a
4.3133
Å
Cell b
5.6668
Å
Cell c
7.6501
Å
α angle
111.74
°
β angle
106.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2TeSe2
Pu
2.00 · 40.0%
Te
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-1.3195
eV/atom
Corrected total energy
-45.3844
eV
Raw total energy
-45.3844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
20.4478
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2_1556_spg12

Decomposition

PuTe2 Pu3Se4

Computed at

2022-02-11 22:27:45.600365

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: agm003398482).

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 agm003398482
data_agm003398482
_cell_length_a     4.31334
_cell_length_b     5.66676
_cell_length_c     7.65006
_cell_angle_alpha  111.73868
_cell_angle_beta   106.37456
_cell_angle_gamma  90.00000
_cell_volume       165.49716
_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
  Pu1 Pu 0.66512 0.16512 0.33023 1.00000
  Pu2 Pu 0.33488 0.83488 0.66977 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.30533 0.30533 0.61066 1.00000
  Se2 Se 0.69467 0.69467 0.38934 1.00000
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