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Nd3Sm2PuTe6

Alexandria ALEX

Alex-ID: agm025865618 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Sm2PuTe6
Alex-ID
agm025865618
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.76
ų
Cell a
9.9985
Å
Cell b
9.9985
Å
Cell c
8.9627
Å
α angle
76.94
°
β angle
103.06
°
γ angle
154.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm2PuTe6
Nd
3.00 · 25.0%
Sm
2.00 · 16.7%
Pu
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-1.3645
eV/atom
Corrected total energy
-73.3203
eV
Raw total energy
-73.3203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.7295
Total magnetisation
6.0526
μB

Additional Information

Prototype ID

AB2C3D6_562_spg12

Decomposition

Nd2PuTe3 SmTe NdTe

Computed at

2025-01-07 04:32:01

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: agm025865618).

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 agm025865618
data_agm025865618
_cell_length_a     9.99847
_cell_length_b     9.99847
_cell_length_c     8.96275
_cell_angle_alpha  76.94203
_cell_angle_beta   103.05797
_cell_angle_gamma  154.24293
_cell_volume       378.76061
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.83521 0.16479 0.16818 1.00000
  Nd3 Nd 0.16479 0.83521 0.83182 1.00000
  Sm1 Sm 0.16822 0.83178 0.33467 1.00000
  Sm2 Sm 0.83178 0.16822 0.66533 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.66564 0.33436 0.57994 1.00000
  Te2 Te 0.33244 0.66756 0.91343 1.00000
  Te3 Te 0.33436 0.66564 0.42006 1.00000
  Te4 Te 0.99773 0.00227 0.74449 1.00000
  Te5 Te 0.00227 0.99773 0.25551 1.00000
  Te6 Te 0.66756 0.33244 0.08657 1.00000
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