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NaPu3Tl4

Alexandria ALEX

Alex-ID: agm005994596 · Space group: P4/mmm (#123)

Basic Information

Formula
NaPu3Tl4
Alex-ID
agm005994596
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
215.20
ų
Cell a
3.3484
Å
Cell b
3.3484
Å
Cell c
19.1932
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPu3Tl4
Na
1.00 · 12.5%
Tl
4.00 · 50.0%
Pu
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.0330
eV/atom
Corrected total energy
-54.0438
eV
Raw total energy
-54.0438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4740
Total magnetisation
-5.7651
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

PuTl NaTl2 Pu

Computed at

2023-09-30 18:01:38.889488

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: agm005994596).

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 agm005994596
data_agm005994596
_cell_length_a     3.34844
_cell_length_b     3.34844
_cell_length_c     19.19321
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.19591
_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
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.87764 1.00000
  Tl2 Tl 0.00000 0.00000 0.12236 1.00000
  Tl3 Tl 0.00000 0.00000 0.37332 1.00000
  Tl4 Tl 0.00000 0.00000 0.62668 1.00000
  Pu1 Pu 0.50000 0.50000 0.24829 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.75171 1.00000
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