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Pm2DyN6

Alexandria ALEX

Alex-ID: agm097200667 · Space group: Pm (#6)

Basic Information

Formula
Pm2DyN6
Alex-ID
agm097200667
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
144.17
ų
Cell a
3.8699
Å
Cell b
4.8447
Å
Cell c
7.7383
Å
α angle
90.14
°
β angle
96.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2DyN6
Pm
2.00 · 22.2%
Dy
1.00 · 11.1%
N
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1337
eV/atom
Formation energy
-1.0167
eV/atom
Corrected total energy
-70.9700
eV
Raw total energy
-70.9700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1702_spg12

Decomposition

DyN6 DyN PmN

Computed at

2025-04-07 03:20:34

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: agm097200667).

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 agm097200667
data_agm097200667
_cell_length_a     3.86988
_cell_length_b     4.84472
_cell_length_c     7.73832
_cell_angle_alpha  90.14392
_cell_angle_beta   96.43559
_cell_angle_gamma  90.00452
_cell_volume       144.16694
_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
  Pm1 Pm 0.00888 0.05442 0.09281 1.00000
  Pm2 Pm 0.06058 0.05626 0.55724 1.00000
  Dy1 Dy 0.54873 0.55526 0.30284 1.00000
  N1 N 0.43455 0.05521 0.86947 1.00000
  N2 N 0.20875 0.55628 0.54490 1.00000
  N3 N 0.03349 0.55471 0.15340 1.00000
  N4 N 0.98189 0.55661 0.64260 1.00000
  N5 N 0.58024 0.05534 0.32007 1.00000
  N6 N 0.64290 0.05590 0.76667 1.00000
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