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DyMnN3

Alexandria ALEX

Alex-ID: agm002292736 · Space group: C2/m (#12)

Basic Information

Formula
DyMnN3
Alex-ID
agm002292736
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.91
ų
Cell a
3.6057
Å
Cell b
6.2575
Å
Cell c
6.1540
Å
α angle
105.16
°
β angle
90.00
°
γ angle
106.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMnN3
N
6.00 · 60.0%
Mn
2.00 · 20.0%
Dy
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1700
eV/atom
Formation energy
-0.7791
eV/atom
Corrected total energy
-83.0522
eV
Raw total energy
-83.0522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
2.8316
Total magnetisation
4.0106
μB

Additional Information

Prototype ID

ABC3_123_spg12

Decomposition

DyN6 MnN DyN

Computed at

2019-01-08 22:35:01

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: agm002292736).

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 agm002292736
data_agm002292736
_cell_length_a     3.60567
_cell_length_b     6.25752
_cell_length_c     6.15401
_cell_angle_alpha  105.15911
_cell_angle_beta   90.00496
_cell_angle_gamma  106.74574
_cell_volume       127.90720
_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
  N1 N 0.16704 0.33399 0.58357 1.00000
  N2 N 0.67395 0.34790 0.99032 1.00000
  N3 N 0.00352 0.00707 0.10666 1.00000
  N4 N 0.83296 0.66601 0.41643 1.00000
  N5 N 0.99648 0.99293 0.89334 1.00000
  N6 N 0.32605 0.65210 0.00968 1.00000
  Mn1 Mn 0.15967 0.31931 0.87290 1.00000
  Mn2 Mn 0.84033 0.68069 0.12710 1.00000
  Dy1 Dy 0.36954 0.73908 0.65911 1.00000
  Dy2 Dy 0.63046 0.26092 0.34089 1.00000
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