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DyMn2(NbN2)3

Alexandria ALEX

Alex-ID: agm033409102 · Space group: C2/m (#12)

Basic Information

Formula
DyMn2(NbN2)3
Alex-ID
agm033409102
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.91
ų
Cell a
7.3160
Å
Cell b
7.3160
Å
Cell c
6.3218
Å
α angle
75.59
°
β angle
75.59
°
γ angle
24.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMn2(NbN2)3
Dy
1.00 · 8.3%
Mn
2.00 · 16.7%
Nb
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1672
eV/atom
Formation energy
-0.9607
eV/atom
Corrected total energy
-112.3958
eV
Raw total energy
-112.3957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
3.6855
Total magnetisation
7.0561
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

DyNbN2 Nb5N6 Mn2N Dy(NbN2)2

Computed at

2024-10-15 12:55:14.668721

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: agm033409102).

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 agm033409102
data_agm033409102
_cell_length_a     7.31603
_cell_length_b     7.31603
_cell_length_c     6.32180
_cell_angle_alpha  75.58962
_cell_angle_beta   75.58962
_cell_angle_gamma  24.92815
_cell_volume       137.90663
_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
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.80958 0.80958 0.32056 1.00000
  Mn2 Mn 0.19042 0.19042 0.67944 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.82766 0.82766 0.82153 1.00000
  Nb3 Nb 0.17234 0.17234 0.17847 1.00000
  N1 N 0.32960 0.32960 0.07273 1.00000
  N2 N 0.65719 0.65719 0.43234 1.00000
  N3 N 0.67040 0.67040 0.92727 1.00000
  N4 N 0.98974 0.98974 0.73782 1.00000
  N5 N 0.01026 0.01026 0.26218 1.00000
  N6 N 0.34281 0.34281 0.56766 1.00000
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