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LaPu2IrN4

Alexandria ALEX

Alex-ID: agm004781981 · Space group: Cmcm (#63)

Basic Information

Formula
LaPu2IrN4
Alex-ID
agm004781981
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
237.19
ų
Cell a
3.4274
Å
Cell b
6.1112
Å
Cell c
11.7976
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPu2IrN4
La
2.00 · 12.5%
Pu
4.00 · 25.0%
Ir
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1663
eV/atom
Formation energy
-1.0804
eV/atom
Corrected total energy
-165.8100
eV
Raw total energy
-165.8100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
27.1484
Total magnetisation
14.8575
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

LaIr3 La2PuN4 Pu2N3 Ir

Computed at

2022-07-18 07:23:11.938440

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: agm004781981).

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 agm004781981
data_agm004781981
_cell_length_a     3.42742
_cell_length_b     6.11119
_cell_length_c     11.79756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.28535
_cell_volume       237.19225
_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
  La1 La 0.10433 0.20867 0.75000 1.00000
  La2 La 0.89567 0.79133 0.25000 1.00000
  Pu1 Pu 0.36997 0.73994 0.55227 1.00000
  Pu2 Pu 0.63003 0.26006 0.05227 1.00000
  Pu3 Pu 0.63003 0.26006 0.44773 1.00000
  Pu4 Pu 0.36997 0.73994 0.94773 1.00000
  Ir1 Ir 0.84318 0.68636 0.75000 1.00000
  Ir2 Ir 0.15682 0.31364 0.25000 1.00000
  N1 N 0.26611 0.53223 0.10803 1.00000
  N2 N 0.73389 0.46777 0.60803 1.00000
  N3 N 0.73389 0.46777 0.89197 1.00000
  N4 N 0.26611 0.53223 0.39197 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.44565 0.89129 0.75000 1.00000
  N8 N 0.55435 0.10871 0.25000 1.00000
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