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ErNb5N6

Alexandria ALEX

Alex-ID: agm048544787 · Space group: C2/m (#12)

Basic Information

Formula
ErNb5N6
Alex-ID
agm048544787
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.37
ų
Cell a
5.4973
Å
Cell b
5.4973
Å
Cell c
5.4552
Å
α angle
80.75
°
β angle
80.75
°
γ angle
118.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErNb5N6
Er
1.00 · 8.3%
Nb
5.00 · 41.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1676
eV/atom
Formation energy
-1.2407
eV/atom
Corrected total energy
-117.5146
eV
Raw total energy
-117.5145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
4.6411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

ErNbN2 NbN

Computed at

2024-08-14 20:58:06.735717

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: agm048544787).

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 agm048544787
data_agm048544787
_cell_length_a     5.49734
_cell_length_b     5.49734
_cell_length_c     5.45520
_cell_angle_alpha  80.75110
_cell_angle_beta   80.75110
_cell_angle_gamma  118.61008
_cell_volume       137.36956
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.82007 0.17993 0.50000 1.00000
  Nb2 Nb 0.17993 0.82007 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Nb4 Nb 0.65301 0.34699 0.00000 1.00000
  Nb5 Nb 0.34699 0.65301 0.00000 1.00000
  N1 N 0.57963 0.92301 0.24835 1.00000
  N2 N 0.75950 0.75950 0.72984 1.00000
  N3 N 0.42037 0.07699 0.75165 1.00000
  N4 N 0.92301 0.57963 0.24835 1.00000
  N5 N 0.24050 0.24050 0.27016 1.00000
  N6 N 0.07699 0.42037 0.75165 1.00000
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