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Pu4ScTl8

Alexandria ALEX

Alex-ID: agm098047869 · Space group: P1 (#1)

Basic Information

Formula
Pu4ScTl8
Alex-ID
agm098047869
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
378.58
ų
Cell a
4.7625
Å
Cell b
9.5910
Å
Cell c
9.8619
Å
α angle
122.81
°
β angle
89.93
°
γ angle
89.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4ScTl8
Pu
4.00 · 30.8%
Sc
1.00 · 7.7%
Tl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1862
eV/atom
Formation energy
0.1179
eV/atom
Corrected total energy
-81.0573
eV
Raw total energy
-81.0573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
45.7346
Total magnetisation
-0.3687
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

Pu3ScTl4 PuTl3 Sc5Tl4

Computed at

2025-06-22 13:50:02

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: agm098047869).

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 agm098047869
data_agm098047869
_cell_length_a     4.76250
_cell_length_b     9.59102
_cell_length_c     9.86189
_cell_angle_alpha  122.80820
_cell_angle_beta   89.92713
_cell_angle_gamma  89.40256
_cell_volume       378.57669
_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
  Pu1 Pu 0.96305 0.87714 0.93568 1.00000
  Pu2 Pu 0.97053 0.58526 0.02587 1.00000
  Pu3 Pu 0.97323 0.57977 0.57534 1.00000
  Pu4 Pu 0.96002 0.89998 0.43909 1.00000
  Sc1 Sc 0.46366 0.15335 0.06404 1.00000
  Tl1 Tl 0.45961 0.89751 0.17855 1.00000
  Tl2 Tl 0.96245 0.37887 0.19455 1.00000
  Tl3 Tl 0.44833 0.20912 0.61583 1.00000
  Tl4 Tl 0.46296 0.87340 0.69586 1.00000
  Tl5 Tl 0.94861 0.17275 0.34781 1.00000
  Tl6 Tl 0.46273 0.61999 0.30232 1.00000
  Tl7 Tl 0.47197 0.59140 0.80326 1.00000
  Tl8 Tl 0.95284 0.16145 0.82180 1.00000
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