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Na3Ce2PuTe6

Alexandria ALEX

Alex-ID: agm004645404 · Space group: C2/m (#12)

Basic Information

Formula
Na3Ce2PuTe6
Alex-ID
agm004645404
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.64
ų
Cell a
7.9071
Å
Cell b
7.9071
Å
Cell c
7.9243
Å
α angle
80.43
°
β angle
80.43
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ce2PuTe6
Na
3.00 · 25.0%
Ce
2.00 · 16.7%
Pu
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-1.1815
eV/atom
Corrected total energy
-63.1844
eV
Raw total energy
-63.1844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.3768
Total magnetisation
3.9224
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na3Ce2PuTe6

Computed at

2022-06-28 02:46:34.157728

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: agm004645404).

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 agm004645404
data_agm004645404
_cell_length_a     7.90707
_cell_length_b     7.90707
_cell_length_c     7.92435
_cell_angle_alpha  80.42898
_cell_angle_beta   80.42898
_cell_angle_gamma  120.00144
_cell_volume       404.64186
_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 0.16670 0.83330 0.50000 1.00000
  Na2 Na 0.83330 0.16670 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.33336 0.66664 0.00000 1.00000
  Ce2 Ce 0.66664 0.33336 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.07913 0.41309 0.76259 1.00000
  Te2 Te 0.25476 0.25476 0.23765 1.00000
  Te3 Te 0.92087 0.58691 0.23741 1.00000
  Te4 Te 0.41309 0.07913 0.76259 1.00000
  Te5 Te 0.74524 0.74524 0.76235 1.00000
  Te6 Te 0.58691 0.92087 0.23741 1.00000
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