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Pr2Sm3PuTe6

Alexandria ALEX

Alex-ID: agm033138833 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm3PuTe6
Alex-ID
agm033138833
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.48
ų
Cell a
10.0107
Å
Cell b
10.0107
Å
Cell c
8.9677
Å
α angle
76.82
°
β angle
103.18
°
γ angle
154.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm3PuTe6
Pr
2.00 · 16.7%
Sm
3.00 · 25.0%
Pu
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.3635
eV/atom
Corrected total energy
-73.2828
eV
Raw total energy
-73.2828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
14.5787
Total magnetisation
6.0095
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Pr2PuTe3 SmTe

Computed at

2025-02-03 08:38:13

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: agm033138833).

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 agm033138833
data_agm033138833
_cell_length_a     10.01071
_cell_length_b     10.01071
_cell_length_c     8.96770
_cell_angle_alpha  76.82356
_cell_angle_beta   103.17644
_cell_angle_gamma  154.25938
_cell_volume       379.48047
_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
  Pr1 Pr 0.83169 0.16831 0.16432 1.00000
  Pr2 Pr 0.16831 0.83169 0.83568 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.16778 0.83222 0.33106 1.00000
  Sm3 Sm 0.83222 0.16778 0.66894 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.33600 0.66400 0.91389 1.00000
  Te2 Te 0.66605 0.33395 0.57777 1.00000
  Te3 Te 0.66400 0.33600 0.08611 1.00000
  Te4 Te 0.99852 0.00148 0.75026 1.00000
  Te5 Te 0.00148 0.99852 0.24974 1.00000
  Te6 Te 0.33395 0.66605 0.42223 1.00000
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