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DyMg(MnN2)2

Alexandria ALEX

Alex-ID: agm013326328 · Space group: Imma (#74)

Basic Information

Formula
DyMg(MnN2)2
Alex-ID
agm013326328
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
164.36
ų
Cell a
6.1442
Å
Cell b
6.1442
Å
Cell c
6.1442
Å
α angle
120.47
°
β angle
119.24
°
γ angle
90.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMg(MnN2)2
Dy
2.00 · 12.5%
Mg
2.00 · 12.5%
Mn
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-0.8868
eV/atom
Corrected total energy
-126.8836
eV
Raw total energy
-126.8836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
3.9473
Total magnetisation
10.0911
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

MgMnN2 DyN MnN

Computed at

2024-06-27 08:06:04.108723

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: agm013326328).

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 agm013326328
data_agm013326328
_cell_length_a     6.14424
_cell_length_b     6.14424
_cell_length_c     6.14424
_cell_angle_alpha  120.46840
_cell_angle_beta   119.23597
_cell_angle_gamma  90.25952
_cell_volume       164.35810
_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
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Mn4 Mn 0.00000 0.50000 0.50000 1.00000
  N1 N 0.78475 0.26646 0.51829 1.00000
  N2 N 0.24817 0.26646 0.98171 1.00000
  N3 N 0.75183 0.73354 0.01829 1.00000
  N4 N 0.21525 0.73354 0.48171 1.00000
  N5 N 0.24333 0.71278 0.96946 1.00000
  N6 N 0.24333 0.27387 0.53054 1.00000
  N7 N 0.75667 0.72613 0.46946 1.00000
  N8 N 0.75667 0.28722 0.03054 1.00000
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