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PuTePdSe

Alexandria ALEX

Alex-ID: agm005203516 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PuTePdSe
Alex-ID
agm005203516
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
178.26
ų
Cell a
4.3410
Å
Cell b
4.3410
Å
Cell c
9.4594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTePdSe
Pu
2.00 · 25.0%
Te
2.00 · 25.0%
Pd
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1359
eV/atom
Formation energy
-0.8690
eV/atom
Corrected total energy
-59.2658
eV
Raw total energy
-59.2658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
15.4717
Total magnetisation
9.6215
μB

Additional Information

Prototype ID

ABCD_1571_spg129

Decomposition

Te2Pd3 Pu3Te4 Pu3Se4

Computed at

2022-07-10 17:59:46.406192

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: agm005203516).

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 agm005203516
data_agm005203516
_cell_length_a     4.34103
_cell_length_b     4.34103
_cell_length_c     9.45941
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.25849
_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 0.50000 0.00000 0.71625 1.00000
  Pu2 Pu 0.00000 0.50000 0.28375 1.00000
  Te1 Te 0.00000 0.50000 0.81963 1.00000
  Te2 Te 0.50000 0.00000 0.18037 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
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