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LaPaAsN2

Alexandria ALEX

Alex-ID: agm005015573 · Space group: I4mm (#107)

Basic Information

Formula
LaPaAsN2
Alex-ID
agm005015573
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
101.49
ų
Cell a
3.9300
Å
Cell b
3.9300
Å
Cell c
7.1346
Å
α angle
105.99
°
β angle
105.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPaAsN2
La
1.00 · 20.0%
Pa
1.00 · 20.0%
As
1.00 · 20.0%
N
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1372
eV/atom
Formation energy
-1.5481
eV/atom
Corrected total energy
-42.7211
eV
Raw total energy
-42.7211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4392
Total magnetisation
0.0055
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Pa7N12 LaN2 LaAs AsN

Computed at

2022-07-04 17:10:31.183903

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: agm005015573).

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 agm005015573
data_agm005015573
_cell_length_a     3.93004
_cell_length_b     3.93004
_cell_length_c     7.13462
_cell_angle_alpha  105.98704
_cell_angle_beta   105.98704
_cell_angle_gamma  90.00000
_cell_volume       101.49286
_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 0.84640 0.84640 0.69280 1.00000
  Pa1 Pa 0.16531 0.16531 0.33063 1.00000
  As1 As 0.50951 0.50951 0.01902 1.00000
  N1 N 0.73939 0.23939 0.47878 1.00000
  N2 N 0.23939 0.73939 0.47878 1.00000
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