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ErNbSiN4

Alexandria ALEX

Alex-ID: agm067527239 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
ErNbSiN4
Alex-ID
agm067527239
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
173.88
ų
Cell a
5.4994
Å
Cell b
5.2951
Å
Cell c
6.3170
Å
α angle
70.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErNbSiN4
Er
2.00 · 14.3%
Nb
2.00 · 14.3%
Si
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2101
eV/atom
Formation energy
-1.2221
eV/atom
Corrected total energy
-120.8404
eV
Raw total energy
-120.8404
eV

Electronic Structure

Indirect band gap
0.4668
eV
Direct band gap
0.6294
eV
DOS at Fermi level
0.0487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_620_spg11

Decomposition

Er(NbN2)2 Er3Si6N11 N2

Computed at

2024-10-22 12:41:25.717504

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: agm067527239).

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 agm067527239
data_agm067527239
_cell_length_a     5.49940
_cell_length_b     5.29509
_cell_length_c     6.31699
_cell_angle_alpha  70.95257
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.87846
_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
  Er1 Er 0.75000 0.72570 0.04703 1.00000
  Er2 Er 0.25000 0.27430 0.95297 1.00000
  Nb1 Nb 0.75000 0.81635 0.51498 1.00000
  Nb2 Nb 0.25000 0.18365 0.48502 1.00000
  Si1 Si 0.75000 0.27041 0.67515 1.00000
  Si2 Si 0.25000 0.72959 0.32485 1.00000
  N1 N 0.48278 0.97197 0.28188 1.00000
  N2 N 0.98278 0.02803 0.71812 1.00000
  N3 N 0.51722 0.02803 0.71812 1.00000
  N4 N 0.01722 0.97197 0.28188 1.00000
  N5 N 0.75000 0.46806 0.84009 1.00000
  N6 N 0.25000 0.53194 0.15991 1.00000
  N7 N 0.75000 0.49584 0.41111 1.00000
  N8 N 0.25000 0.50416 0.58889 1.00000
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