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LaPr2SiN4

Alexandria ALEX

Alex-ID: agm004776144 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LaPr2SiN4
Alex-ID
agm004776144
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
256.45
ų
Cell a
3.5250
Å
Cell b
6.2093
Å
Cell c
12.2189
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2SiN4
La
2.00 · 12.5%
Pr
4.00 · 25.0%
Si
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1881
eV/atom
Formation energy
-1.3016
eV/atom
Corrected total energy
-124.2819
eV
Raw total energy
-124.2819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

La5(SiN3)3 PrN Pr3Si6N11 PrSi

Computed at

2022-07-18 11:27:49.696545

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: agm004776144).

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 agm004776144
data_agm004776144
_cell_length_a     3.52499
_cell_length_b     6.20934
_cell_length_c     12.21887
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.48986
_cell_volume       256.44508
_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 0.09181 0.18361 0.75000 1.00000
  La2 La 0.90819 0.81639 0.25000 1.00000
  Pr1 Pr 0.36713 0.73426 0.54341 1.00000
  Pr2 Pr 0.63287 0.26574 0.04341 1.00000
  Pr3 Pr 0.63287 0.26574 0.45659 1.00000
  Pr4 Pr 0.36713 0.73426 0.95659 1.00000
  Si1 Si 0.81713 0.63426 0.75000 1.00000
  Si2 Si 0.18287 0.36574 0.25000 1.00000
  N1 N 0.27339 0.54679 0.13777 1.00000
  N2 N 0.72661 0.45321 0.63777 1.00000
  N3 N 0.72661 0.45321 0.86223 1.00000
  N4 N 0.27339 0.54679 0.36223 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.39963 0.79926 0.75000 1.00000
  N8 N 0.60037 0.20074 0.25000 1.00000
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