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ErMn2(NbN2)3

Alexandria ALEX

Alex-ID: agm040221506 · Space group: C2/m (#12)

Basic Information

Formula
ErMn2(NbN2)3
Alex-ID
agm040221506
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.69
ų
Cell a
5.4428
Å
Cell b
5.4428
Å
Cell c
5.5933
Å
α angle
81.10
°
β angle
81.10
°
γ angle
119.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMn2(NbN2)3
Er
1.00 · 8.3%
Mn
2.00 · 16.7%
Nb
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1579
eV/atom
Formation energy
-0.9865
eV/atom
Corrected total energy
-112.6644
eV
Raw total energy
-112.6644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
5.1024
Total magnetisation
8.5837
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Nb5N6 ErNbN2 Mn2N MnN

Computed at

2024-08-16 02:21:33.993175

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: agm040221506).

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 agm040221506
data_agm040221506
_cell_length_a     5.44285
_cell_length_b     5.44285
_cell_length_c     5.59329
_cell_angle_alpha  81.10381
_cell_angle_beta   81.10381
_cell_angle_gamma  119.85650
_cell_volume       136.69167
_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
  Mn1 Mn 0.66428 0.33572 0.00000 1.00000
  Mn2 Mn 0.33572 0.66428 0.00000 1.00000
  Nb1 Nb 0.81907 0.18093 0.50000 1.00000
  Nb2 Nb 0.18093 0.81907 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  N1 N 0.57507 0.91850 0.25864 1.00000
  N2 N 0.75058 0.75058 0.72904 1.00000
  N3 N 0.42493 0.08150 0.74136 1.00000
  N4 N 0.91850 0.57507 0.25864 1.00000
  N5 N 0.24942 0.24942 0.27096 1.00000
  N6 N 0.08150 0.42493 0.74136 1.00000
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