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Pm3(PuTe3)2

Alexandria ALEX

Alex-ID: agm005605023 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(PuTe3)2
Alex-ID
agm005605023
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.38
ų
Cell a
7.6880
Å
Cell b
7.6894
Å
Cell c
7.6966
Å
α angle
80.38
°
β angle
70.47
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(PuTe3)2
Pm
3.00 · 27.3%
Pu
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.3240
eV/atom
Corrected total energy
-76.3301
eV
Raw total energy
-76.3301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
27.7722
Total magnetisation
11.7463
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Pm4Pu3Te8 Pm2Te3 PuTe

Computed at

2023-06-13 00:42:37.990902

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: agm005605023).

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 agm005605023
data_agm005605023
_cell_length_a     7.68797
_cell_length_b     7.68941
_cell_length_c     7.69659
_cell_angle_alpha  80.37845
_cell_angle_beta   70.46749
_cell_angle_gamma  60.00619
_cell_volume       371.38150
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.33210 0.33580 0.00000 1.00000
  Pm3 Pm 0.66790 0.66420 0.00000 1.00000
  Pu1 Pu 0.16613 0.66774 0.50000 1.00000
  Pu2 Pu 0.83387 0.33226 0.50000 1.00000
  Te1 Te 0.41910 0.67194 0.74327 1.00000
  Te2 Te 0.74694 0.00000 0.74470 1.00000
  Te3 Te 0.09105 0.32806 0.74327 1.00000
  Te4 Te 0.25306 0.00000 0.25530 1.00000
  Te5 Te 0.58090 0.32806 0.25673 1.00000
  Te6 Te 0.90895 0.67194 0.25673 1.00000
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