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Pu2CdTe4

Alexandria ALEX

Alex-ID: agm096504516 · Space group: P2/m (#10)

Basic Information

Formula
Pu2CdTe4
Alex-ID
agm096504516
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
238.57
ų
Cell a
4.4140
Å
Cell b
7.1009
Å
Cell c
7.6129
Å
α angle
88.85
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2CdTe4
Pu
2.00 · 28.6%
Cd
1.00 · 14.3%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1002
eV/atom
Formation energy
-0.7779
eV/atom
Corrected total energy
-47.5993
eV
Raw total energy
-47.5993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
23.8147
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C4_6183_spg47

Decomposition

PuTe2 Pu3Te4 CdTe

Computed at

2025-04-10 15:44:00

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: agm096504516).

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 agm096504516
data_agm096504516
_cell_length_a     4.41399
_cell_length_b     7.10091
_cell_length_c     7.61289
_cell_angle_alpha  88.85023
_cell_angle_beta   89.99418
_cell_angle_gamma  89.99679
_cell_volume       238.56527
_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 0.00005 0.00004 0.99995 1.00000
  Pu2 Pu 0.49972 0.99996 0.50001 1.00000
  Cd1 Cd 0.00058 0.50001 0.00009 1.00000
  Te1 Te 0.50009 0.74356 0.17073 1.00000
  Te2 Te 0.99971 0.75445 0.67093 1.00000
  Te3 Te 0.99971 0.24547 0.32908 1.00000
  Te4 Te 0.50014 0.25651 0.82920 1.00000
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