Navigation

HEAS Data Platform · Materials Science Database

LaPa2CuN5

Alexandria ALEX

Alex-ID: agm005146652 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
LaPa2CuN5
Alex-ID
agm005146652
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
243.74
ų
Cell a
6.5800
Å
Cell b
6.5800
Å
Cell c
7.3034
Å
α angle
116.77
°
β angle
116.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPa2CuN5
La
2.00 · 11.1%
Pa
4.00 · 22.2%
Cu
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1768
eV/atom
Formation energy
-1.3558
eV/atom
Corrected total energy
-160.0992
eV
Raw total energy
-160.0992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Pa7N12 La(PaN2)3 LaN2 Cu

Computed at

2023-01-16 17:33:49.297727

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: agm005146652).

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 agm005146652
data_agm005146652
_cell_length_a     6.57998
_cell_length_b     6.57998
_cell_length_c     7.30338
_cell_angle_alpha  116.77415
_cell_angle_beta   116.77415
_cell_angle_gamma  90.00000
_cell_volume       243.73562
_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 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Pa1 Pa 0.16933 0.33067 0.00000 1.00000
  Pa2 Pa 0.66933 0.16933 1.00000 1.00000
  Pa3 Pa 0.33067 0.83067 0.00000 1.00000
  Pa4 Pa 0.83067 0.66933 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  N1 N 0.97416 0.47416 0.25663 1.00000
  N2 N 0.71753 0.21753 0.74337 1.00000
  N3 N 0.02584 0.52584 0.74337 1.00000
  N4 N 0.21753 0.02584 0.74337 1.00000
  N5 N 0.52584 0.71753 0.74337 1.00000
  N6 N 0.78247 0.97416 0.25663 1.00000
  N7 N 0.47416 0.28247 0.25663 1.00000
  N8 N 0.28247 0.78247 0.25663 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
Get direct link