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ErPu4N5

Alexandria ALEX

Alex-ID: agm059679780 · Space group: Immm (#71)

Basic Information

Formula
ErPu4N5
Alex-ID
agm059679780
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
148.46
ų
Cell a
9.1951
Å
Cell b
9.1951
Å
Cell c
9.1951
Å
α angle
158.21
°
β angle
148.99
°
γ angle
38.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPu4N5
Er
1.00 · 10.0%
Pu
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.5392
eV/atom
Corrected total energy
-117.0453
eV
Raw total energy
-117.0453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
22.1410
Total magnetisation
19.1817
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Er4PuN5 PuN

Computed at

2025-01-22 23:09:17

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: agm059679780).

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 agm059679780
data_agm059679780
_cell_length_a     9.19512
_cell_length_b     9.19512
_cell_length_c     9.19512
_cell_angle_alpha  158.20806
_cell_angle_beta   148.99389
_cell_angle_gamma  38.21912
_cell_volume       148.46355
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.40105 0.40105 0.00000 1.00000
  Pu2 Pu 0.80041 0.80041 0.00000 1.00000
  Pu3 Pu 0.19959 0.19959 0.00000 1.00000
  Pu4 Pu 0.59895 0.59895 0.00000 1.00000
  N1 N 0.10063 0.60063 0.50000 1.00000
  N2 N 0.30157 0.80157 0.50000 1.00000
  N3 N 0.69843 0.19843 0.50000 1.00000
  N4 N 0.50000 0.00000 0.50000 1.00000
  N5 N 0.89937 0.39937 0.50000 1.00000
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