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Sr3Pr2PuTe6

Alexandria ALEX

Alex-ID: agm004615112 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Pr2PuTe6
Alex-ID
agm004615112
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.33
ų
Cell a
4.5802
Å
Cell b
9.3031
Å
Cell c
10.3685
Å
α angle
104.05
°
β angle
102.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Pr2PuTe6
Sr
3.00 · 25.0%
Pr
2.00 · 16.7%
Pu
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-1.4950
eV/atom
Corrected total energy
-65.7589
eV
Raw total energy
-65.7589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
19.0842
Total magnetisation
6.0862
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pr2PuTe3 SrTe

Computed at

2022-07-02 08:10:13.322911

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: agm004615112).

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 agm004615112
data_agm004615112
_cell_length_a     4.58016
_cell_length_b     9.30307
_cell_length_c     10.36849
_cell_angle_alpha  104.04727
_cell_angle_beta   102.76009
_cell_angle_gamma  90.00000
_cell_volume       417.32926
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.83291 0.16567 0.66582 1.00000
  Sr3 Sr 0.16709 0.83433 0.33418 1.00000
  Pr1 Pr 0.83323 0.66557 0.66645 1.00000
  Pr2 Pr 0.16677 0.33443 0.33355 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.33615 0.91238 0.67229 1.00000
  Te2 Te 0.66829 0.58044 0.33659 1.00000
  Te3 Te 0.66385 0.08762 0.32771 1.00000
  Te4 Te 0.00174 0.24142 0.00348 1.00000
  Te5 Te 0.99826 0.75858 0.99652 1.00000
  Te6 Te 0.33171 0.41956 0.66341 1.00000
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