Navigation

HEAS Data Platform · Materials Science Database

Nd3Er2PuSe6

Alexandria ALEX

Alex-ID: agm032193107 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Er2PuSe6
Alex-ID
agm032193107
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.71
ų
Cell a
9.2979
Å
Cell b
9.2979
Å
Cell c
8.3503
Å
α angle
76.85
°
β angle
103.15
°
γ angle
154.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Er2PuSe6
Nd
3.00 · 25.0%
Er
2.00 · 16.7%
Pu
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.7526
eV/atom
Corrected total energy
-79.7495
eV
Raw total energy
-79.7495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
10.4413
Total magnetisation
5.9221
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Nd3Er2PuSe6

Computed at

2024-12-23 15:00:47

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: agm032193107).

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 agm032193107
data_agm032193107
_cell_length_a     9.29789
_cell_length_b     9.29789
_cell_length_c     8.35034
_cell_angle_alpha  76.84635
_cell_angle_beta   103.15365
_cell_angle_gamma  154.36310
_cell_volume       303.71445
_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
  Nd2 Nd 0.16160 0.83840 0.33227 1.00000
  Nd3 Nd 0.83840 0.16160 0.66773 1.00000
  Er1 Er 0.83372 0.16628 0.16579 1.00000
  Er2 Er 0.16628 0.83372 0.83421 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.33078 0.66922 0.92551 1.00000
  Se2 Se 0.66924 0.33076 0.59779 1.00000
  Se3 Se 0.66922 0.33078 0.07449 1.00000
  Se4 Se 0.00604 0.99396 0.75882 1.00000
  Se5 Se 0.99396 0.00604 0.24118 1.00000
  Se6 Se 0.33076 0.66924 0.40221 1.00000
Get direct link