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La2ErPuN5

Alexandria ALEX

Alex-ID: agm005164282 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La2ErPuN5
Alex-ID
agm005164282
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
289.04
ų
Cell a
3.6177
Å
Cell b
7.2631
Å
Cell c
11.3584
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ErPuN5
La
4.00 · 22.2%
Er
2.00 · 11.1%
Pu
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1994
eV/atom
Formation energy
-1.3675
eV/atom
Corrected total energy
-161.6384
eV
Raw total energy
-161.6384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
9.8612
Total magnetisation
3.9997
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

La2PuN4 ErN

Computed at

2023-01-16 21:29:07.392416

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: agm005164282).

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 agm005164282
data_agm005164282
_cell_length_a     3.61770
_cell_length_b     7.26305
_cell_length_c     11.35840
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.42121
_cell_volume       289.04475
_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 0.85543 0.71086 0.76803 1.00000
  La2 La 0.10114 0.20228 0.68802 1.00000
  La3 La 0.14457 0.28914 0.26803 1.00000
  La4 La 0.89886 0.79772 0.18802 1.00000
  Er1 Er 0.77118 0.54236 0.50890 1.00000
  Er2 Er 0.22882 0.45764 0.00890 1.00000
  Pu1 Pu 0.53181 0.06362 0.95823 1.00000
  Pu2 Pu 0.46819 0.93638 0.45823 1.00000
  N1 N 0.39257 0.78513 0.01379 1.00000
  N2 N 0.67037 0.34074 0.89267 1.00000
  N3 N 0.48607 0.97213 0.78158 1.00000
  N4 N 0.26918 0.53835 0.65676 1.00000
  N5 N 0.93781 0.87563 0.55599 1.00000
  N6 N 0.60743 0.21487 0.51379 1.00000
  N7 N 0.32963 0.65926 0.39267 1.00000
  N8 N 0.51393 0.02787 0.28158 1.00000
  N9 N 0.73082 0.46165 0.15676 1.00000
  N10 N 0.06219 0.12437 0.05599 1.00000
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