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Pu2TlAg6

Alexandria ALEX

Alex-ID: agm005773484 · Space group: R-3m (#166)

Basic Information

Formula
Pu2TlAg6
Alex-ID
agm005773484
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.54
ų
Cell a
5.8774
Å
Cell b
5.8769
Å
Cell c
5.8769
Å
α angle
93.86
°
β angle
93.87
°
γ angle
93.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2TlAg6
Pu
2.00 · 22.2%
Tl
1.00 · 11.1%
Ag
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
0.0988
eV/atom
Corrected total energy
-47.2487
eV
Raw total energy
-47.2487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
25.0075
Total magnetisation
12.1447
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

PuTlAg Ag PuAg2

Computed at

2023-07-06 09:46:39.965883

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: agm005773484).

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 agm005773484
data_agm005773484
_cell_length_a     5.87739
_cell_length_b     5.87694
_cell_length_c     5.87694
_cell_angle_alpha  93.86422
_cell_angle_beta   93.86704
_cell_angle_gamma  93.86706
_cell_volume       201.54450
_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 0.66218 0.66233 0.66233 1.00000
  Pu2 Pu 0.33782 0.33767 0.33767 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.16707 0.49991 0.83274 1.00000
  Ag2 Ag 0.83293 0.16726 0.50009 1.00000
  Ag3 Ag 0.83293 0.50009 0.16726 1.00000
  Ag4 Ag 0.50000 0.16718 0.83282 1.00000
  Ag5 Ag 0.16707 0.83274 0.49991 1.00000
  Ag6 Ag 0.50000 0.83282 0.16718 1.00000
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