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Nd2Sm(PuTe2)3

Alexandria ALEX

Alex-ID: agm033002895 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm(PuTe2)3
Alex-ID
agm033002895
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.38
ų
Cell a
9.9571
Å
Cell b
9.9571
Å
Cell c
8.9236
Å
α angle
77.40
°
β angle
77.40
°
γ angle
25.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm(PuTe2)3
Nd
2.00 · 16.7%
Sm
1.00 · 8.3%
Pu
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.2646
eV/atom
Corrected total energy
-91.2889
eV
Raw total energy
-91.2888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
35.4922
Total magnetisation
5.8413
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

SmPuTe2 NdPuTe2

Computed at

2024-11-13 22:55:28.680719

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: agm033002895).

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 agm033002895
data_agm033002895
_cell_length_a     9.95712
_cell_length_b     9.95712
_cell_length_c     8.92361
_cell_angle_alpha  77.39502
_cell_angle_beta   77.39502
_cell_angle_gamma  25.80694
_cell_volume       375.37996
_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 0.16655 0.16655 0.66432 1.00000
  Nd2 Nd 0.83345 0.83345 0.33568 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.16748 0.16748 0.16480 1.00000
  Pu3 Pu 0.83252 0.83252 0.83520 1.00000
  Te1 Te 0.66690 0.66690 0.91968 1.00000
  Te2 Te 0.33439 0.33439 0.58826 1.00000
  Te3 Te 0.33310 0.33310 0.08032 1.00000
  Te4 Te 0.00143 0.00143 0.25030 1.00000
  Te5 Te 0.99857 0.99857 0.74970 1.00000
  Te6 Te 0.66561 0.66561 0.41174 1.00000
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