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Pm4PuTe5

Alexandria ALEX

Alex-ID: agm062936090 · Space group: C2/m (#12)

Basic Information

Formula
Pm4PuTe5
Alex-ID
agm062936090
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.37
ų
Cell a
7.7394
Å
Cell b
7.7394
Å
Cell c
10.9067
Å
α angle
61.88
°
β angle
118.12
°
γ angle
146.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4PuTe5
Pm
4.00 · 40.0%
Pu
1.00 · 10.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-1.3597
eV/atom
Corrected total energy
-62.6400
eV
Raw total energy
-62.6400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
13.3587
Total magnetisation
5.9847
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

Pm2PuTe3 PmTe

Computed at

2024-12-09 20:39:28

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: agm062936090).

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 agm062936090
data_agm062936090
_cell_length_a     7.73938
_cell_length_b     7.73938
_cell_length_c     10.90665
_cell_angle_alpha  61.87916
_cell_angle_beta   118.12084
_cell_angle_gamma  146.56252
_cell_volume       313.36760
_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 0.60138 0.39862 0.40166 1.00000
  Pm2 Pm 0.19873 0.80127 0.80157 1.00000
  Pm3 Pm 0.80127 0.19873 0.19843 1.00000
  Pm4 Pm 0.39862 0.60138 0.59834 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.19932 0.80068 0.29737 1.00000
  Te2 Te 0.80068 0.19932 0.70263 1.00000
  Te3 Te 0.40221 0.59779 0.09892 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  Te5 Te 0.59779 0.40221 0.90108 1.00000
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