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LaEr2SiN4

Alexandria ALEX

Alex-ID: agm004776151 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LaEr2SiN4
Alex-ID
agm004776151
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
224.78
ų
Cell a
3.3892
Å
Cell b
6.0328
Å
Cell c
11.4545
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaEr2SiN4
La
2.00 · 12.5%
Er
4.00 · 25.0%
Si
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
-1.6114
eV/atom
Corrected total energy
-128.3541
eV
Raw total energy
-128.3541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.8834
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

La5(SiN3)3 La3Si4 ErN La3Si6N11

Computed at

2022-07-18 11:47:07.877180

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: agm004776151).

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 agm004776151
data_agm004776151
_cell_length_a     3.38923
_cell_length_b     6.03279
_cell_length_c     11.45454
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.31397
_cell_volume       224.77546
_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 0.08687 0.17375 0.75000 1.00000
  La2 La 0.91313 0.82625 0.25000 1.00000
  Er1 Er 0.36856 0.73712 0.54197 1.00000
  Er2 Er 0.63144 0.26288 0.04197 1.00000
  Er3 Er 0.63144 0.26288 0.45803 1.00000
  Er4 Er 0.36856 0.73712 0.95803 1.00000
  Si1 Si 0.82263 0.64525 0.75000 1.00000
  Si2 Si 0.17737 0.35475 0.25000 1.00000
  N1 N 0.26382 0.52765 0.12677 1.00000
  N2 N 0.73618 0.47235 0.62677 1.00000
  N3 N 0.73618 0.47235 0.87323 1.00000
  N4 N 0.26382 0.52765 0.37323 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.40254 0.80507 0.75000 1.00000
  N8 N 0.59746 0.19493 0.25000 1.00000
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