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DyMn3(NbN3)2

Alexandria ALEX

Alex-ID: agm049999149 · Space group: C2/m (#12)

Basic Information

Formula
DyMn3(NbN3)2
Alex-ID
agm049999149
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.32
ų
Cell a
5.4539
Å
Cell b
5.4539
Å
Cell c
5.5976
Å
α angle
75.88
°
β angle
75.88
°
γ angle
115.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMn3(NbN3)2
Dy
1.00 · 8.3%
Mn
3.00 · 25.0%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2022
eV/atom
Formation energy
-0.7893
eV/atom
Corrected total energy
-109.4386
eV
Raw total energy
-109.4386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
4.2500
Total magnetisation
9.8550
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Mn2N Dy(NbN2)2 MnN

Computed at

2024-10-15 01:46:40.685581

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: agm049999149).

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 agm049999149
data_agm049999149
_cell_length_a     5.45386
_cell_length_b     5.45386
_cell_length_c     5.59761
_cell_angle_alpha  75.87545
_cell_angle_beta   75.87545
_cell_angle_gamma  115.70373
_cell_volume       133.31676
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.83680 0.16320 0.50000 1.00000
  Mn2 Mn 0.16320 0.83680 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.66483 0.33517 0.00000 1.00000
  Nb2 Nb 0.33517 0.66483 0.00000 1.00000
  N1 N 0.53130 0.88713 0.24958 1.00000
  N2 N 0.76442 0.76442 0.74248 1.00000
  N3 N 0.46870 0.11287 0.75042 1.00000
  N4 N 0.88713 0.53130 0.24958 1.00000
  N5 N 0.23558 0.23558 0.25752 1.00000
  N6 N 0.11287 0.46870 0.75042 1.00000
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