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NdEr3(PuTe2)4

Alexandria ALEX

Alex-ID: agm044287535 · Space group: R-3m (#166)

Basic Information

Formula
NdEr3(PuTe2)4
Alex-ID
agm044287535
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
481.31
ų
Cell a
8.8494
Å
Cell b
8.8494
Å
Cell c
8.8494
Å
α angle
59.22
°
β angle
59.22
°
γ angle
59.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr3(PuTe2)4
Nd
1.00 · 6.3%
Er
3.00 · 18.8%
Pu
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.2026
eV/atom
Corrected total energy
-120.1645
eV
Raw total energy
-120.1645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
41.8534
Total magnetisation
-24.1862
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NdPuTe2 ErPuTe2

Computed at

2024-08-24 23:45:40.484746

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: agm044287535).

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 agm044287535
data_agm044287535
_cell_length_a     8.84943
_cell_length_b     8.84943
_cell_length_c     8.84943
_cell_angle_alpha  59.21804
_cell_angle_beta   59.21804
_cell_angle_gamma  59.21804
_cell_volume       481.31005
_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 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Pu3 Pu 0.50000 0.00000 0.50000 1.00000
  Pu4 Pu 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.75768 0.24801 0.24801 1.00000
  Te2 Te 0.24801 0.75768 0.24801 1.00000
  Te3 Te 0.24707 0.24707 0.24707 1.00000
  Te4 Te 0.24801 0.24801 0.75768 1.00000
  Te5 Te 0.75199 0.75199 0.24232 1.00000
  Te6 Te 0.75293 0.75293 0.75293 1.00000
  Te7 Te 0.75199 0.24232 0.75199 1.00000
  Te8 Te 0.24232 0.75199 0.75199 1.00000
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