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Er3Pu2N4

Alexandria ALEX

Alex-ID: agm005690811 · Space group: C2/m (#12)

Basic Information

Formula
Er3Pu2N4
Alex-ID
agm005690811
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.78
ų
Cell a
3.3988
Å
Cell b
5.9649
Å
Cell c
7.8767
Å
α angle
74.44
°
β angle
77.54
°
γ angle
73.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Pu2N4
Er
3.00 · 33.3%
Pu
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-1.5184
eV/atom
Corrected total energy
-87.8283
eV
Raw total energy
-87.8283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
11.4069
Total magnetisation
11.7410
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Er4PuN5 PuN Pu

Computed at

2023-06-27 19:27:33.738898

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: agm005690811).

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 agm005690811
data_agm005690811
_cell_length_a     3.39883
_cell_length_b     5.96490
_cell_length_c     7.87673
_cell_angle_alpha  74.44357
_cell_angle_beta   77.54039
_cell_angle_gamma  73.44699
_cell_volume       145.77607
_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
  Er2 Er 0.20898 0.39665 0.18539 1.00000
  Er3 Er 0.79102 0.60335 0.81461 1.00000
  Pu1 Pu 0.59986 0.19352 0.60676 1.00000
  Pu2 Pu 0.40014 0.80648 0.39324 1.00000
  N1 N 0.80633 0.08774 0.29960 1.00000
  N2 N 0.19367 0.91226 0.70040 1.00000
  N3 N 0.39518 0.30579 0.90386 1.00000
  N4 N 0.60482 0.69421 0.09614 1.00000
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