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NdErPu2Se5

Alexandria ALEX

Alex-ID: agm005173620 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NdErPu2Se5
Alex-ID
agm005173620
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
284.91
ų
Cell a
5.0972
Å
Cell b
5.0972
Å
Cell c
10.9658
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdErPu2Se5
Nd
1.00 · 11.1%
Er
1.00 · 11.1%
Pu
2.00 · 22.2%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.5376
eV/atom
Formation energy
-1.1874
eV/atom
Corrected total energy
-66.1385
eV
Raw total energy
-66.1384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.9819
Total magnetisation
11.8348
μB

Additional Information

Prototype ID

ABC2D5_388_spg123

Decomposition

Nd2Se3 Er2Se3 PuSe

Computed at

2023-01-19 13:54:26.962016

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: agm005173620).

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 agm005173620
data_agm005173620
_cell_length_a     5.09725
_cell_length_b     5.09725
_cell_length_c     10.96576
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.91155
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.31213 1.00000
  Pu2 Pu 0.50000 0.50000 0.68787 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.75040 1.00000
  Se4 Se 0.00000 0.00000 0.24960 1.00000
  Se5 Se 0.50000 0.50000 0.00000 1.00000
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