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Er2Nb3NiN6

Alexandria ALEX

Alex-ID: agm044702268 · Space group: C2/m (#12)

Basic Information

Formula
Er2Nb3NiN6
Alex-ID
agm044702268
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.34
ų
Cell a
5.4950
Å
Cell b
5.4950
Å
Cell c
5.6857
Å
α angle
81.15
°
β angle
81.15
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Nb3NiN6
Er
2.00 · 16.7%
Nb
3.00 · 25.0%
Ni
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1892
eV/atom
Formation energy
-1.1893
eV/atom
Corrected total energy
-107.1052
eV
Raw total energy
-107.1052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
9.3302
Total magnetisation
1.3200
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

ErNbN2 Er(NbN2)2 Ni

Computed at

2024-10-15 03:23:57.007514

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: agm044702268).

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 agm044702268
data_agm044702268
_cell_length_a     5.49497
_cell_length_b     5.49497
_cell_length_c     5.68568
_cell_angle_alpha  81.14662
_cell_angle_beta   81.14662
_cell_angle_gamma  120.07104
_cell_volume       141.34110
_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 0.66838 0.33162 0.50000 1.00000
  Er2 Er 0.33162 0.66838 0.50000 1.00000
  Nb1 Nb 0.85097 0.14903 0.00000 1.00000
  Nb2 Nb 0.14903 0.85097 0.00000 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  N1 N 0.58006 0.90890 0.77388 1.00000
  N2 N 0.75261 0.75261 0.24322 1.00000
  N3 N 0.41994 0.09110 0.22612 1.00000
  N4 N 0.90890 0.58006 0.77388 1.00000
  N5 N 0.24739 0.24739 0.75678 1.00000
  N6 N 0.09110 0.41994 0.22612 1.00000
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