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Pu2TlF8

Alexandria ALEX

Alex-ID: agm003520554 · Space group: C2/m (#12)

Basic Information

Formula
Pu2TlF8
Alex-ID
agm003520554
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.44
ų
Cell a
4.0323
Å
Cell b
7.1934
Å
Cell c
7.1934
Å
α angle
62.85
°
β angle
102.66
°
γ angle
102.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2TlF8
Pu
2.00 · 18.2%
Tl
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-3.5455
eV/atom
Corrected total energy
-81.3956
eV
Raw total energy
-81.3956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
12.8504
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C8_542_spg12

Decomposition

Pu2TlF8

Computed at

2022-03-15 07:21:24.235340

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: agm003520554).

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 agm003520554
data_agm003520554
_cell_length_a     4.03228
_cell_length_b     7.19339
_cell_length_c     7.19339
_cell_angle_alpha  62.85485
_cell_angle_beta   102.65740
_cell_angle_gamma  102.65740
_cell_volume       179.44208
_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 0.40827 0.66719 0.66719 1.00000
  Pu2 Pu 0.59173 0.33281 0.33281 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  F1 F 0.44188 0.35620 0.93392 1.00000
  F2 F 0.55812 0.06608 0.64380 1.00000
  F3 F 0.98624 0.76406 0.76406 1.00000
  F4 F 0.01376 0.23594 0.23594 1.00000
  F5 F 0.44188 0.93392 0.35620 1.00000
  F6 F 0.55812 0.64380 0.06608 1.00000
  F7 F 0.80386 0.55744 0.55744 1.00000
  F8 F 0.19614 0.44256 0.44256 1.00000
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