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Sr8PuTl4

Alexandria ALEX

Alex-ID: agm097979100 · Space group: Pm (#6)

Basic Information

Formula
Sr8PuTl4
Alex-ID
agm097979100
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
535.78
ų
Cell a
5.5449
Å
Cell b
10.3250
Å
Cell c
10.5194
Å
α angle
62.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8PuTl4
Sr
8.00 · 61.5%
Pu
1.00 · 7.7%
Tl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1891
eV/atom
Formation energy
-0.1016
eV/atom
Corrected total energy
-38.6339
eV
Raw total energy
-38.6339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
23.2663
Total magnetisation
6.7796
μB

Additional Information

Prototype ID

AB4C8_1199_spg1

Decomposition

Sr2Tl Pu

Computed at

2025-06-19 07:42:12

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: agm097979100).

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 agm097979100
data_agm097979100
_cell_length_a     5.54489
_cell_length_b     10.32501
_cell_length_c     10.51941
_cell_angle_alpha  62.82652
_cell_angle_beta   90.00029
_cell_angle_gamma  89.99939
_cell_volume       535.77571
_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 0.19230 0.15970 0.14134 1.00000
  Sr2 Sr 0.19220 0.55467 0.26252 1.00000
  Sr3 Sr 0.19231 0.57528 0.64936 1.00000
  Sr4 Sr 0.19234 0.18677 0.65906 1.00000
  Sr5 Sr 0.69226 0.83148 0.32502 1.00000
  Sr6 Sr 0.69231 0.20756 0.38402 1.00000
  Sr7 Sr 0.69230 0.47598 0.96432 1.00000
  Sr8 Sr 0.69234 0.87775 0.73668 1.00000
  Pu1 Pu 0.69235 0.14006 0.90442 1.00000
  Tl1 Tl 0.19236 0.92339 0.01337 1.00000
  Tl2 Tl 0.19228 0.69231 0.89989 1.00000
  Tl3 Tl 0.69229 0.42221 0.56319 1.00000
  Tl4 Tl 0.19234 0.95283 0.49681 1.00000
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