Navigation

HEAS Data Platform · Materials Science Database

Pu4Tl(Si2Pd)2

Alexandria ALEX

Alex-ID: agm020173789 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Tl(Si2Pd)2
Alex-ID
agm020173789
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.22
ų
Cell a
8.1059
Å
Cell b
8.1059
Å
Cell c
7.0606
Å
α angle
74.08
°
β angle
74.08
°
γ angle
30.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Tl(Si2Pd)2
Pu
4.00 · 36.4%
Tl
1.00 · 9.1%
Si
4.00 · 36.4%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.4825
eV/atom
Corrected total energy
-97.0787
eV
Raw total energy
-97.0787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
32.3770
Total magnetisation
21.3899
μB

Additional Information

Prototype ID

AB2C4D4_13_spg12

Decomposition

Pu2Si2Pd Tl

Computed at

2024-09-25 05:00:50.626770

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: agm020173789).

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 agm020173789
data_agm020173789
_cell_length_a     8.10587
_cell_length_b     8.10587
_cell_length_c     7.06058
_cell_angle_alpha  74.07757
_cell_angle_beta   74.07757
_cell_angle_gamma  30.42230
_cell_volume       225.21984
_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 0.34396 0.34396 0.93053 1.00000
  Pu2 Pu 0.65604 0.65604 0.06947 1.00000
  Pu3 Pu 0.42242 0.42242 0.36873 1.00000
  Pu4 Pu 0.57758 0.57758 0.63127 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.06414 0.06414 0.35241 1.00000
  Si2 Si 0.93586 0.93586 0.64759 1.00000
  Si3 Si 0.19915 0.19915 0.74405 1.00000
  Si4 Si 0.80085 0.80085 0.25595 1.00000
  Pd1 Pd 0.21928 0.21928 0.37868 1.00000
  Pd2 Pd 0.78072 0.78072 0.62132 1.00000
Get direct link