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Dy6Mg2HN

Alexandria ALEX

Alex-ID: agm007196695 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Dy6Mg2HN
Alex-ID
agm007196695
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
233.64
ų
Cell a
6.9133
Å
Cell b
6.9133
Å
Cell c
6.9133
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Mg2HN
Dy
6.00 · 60.0%
Mg
2.00 · 20.0%
H
1.00 · 10.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-0.4705
eV/atom
Corrected total energy
-46.7084
eV
Raw total energy
-46.7084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3183
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Dy6HN5 Dy2Mg DyH2 Dy

Computed at

2024-05-09 21:53:00.591204

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: agm007196695).

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 agm007196695
data_agm007196695
_cell_length_a     6.91330
_cell_length_b     6.91330
_cell_length_c     6.91330
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       233.63652
_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 0.74260 0.25740 0.25740 1.00000
  Dy2 Dy 0.25740 0.25740 0.74260 1.00000
  Dy3 Dy 0.74260 0.25740 0.74260 1.00000
  Dy4 Dy 0.25740 0.74260 0.25740 1.00000
  Dy5 Dy 0.74260 0.74260 0.25740 1.00000
  Dy6 Dy 0.25740 0.74260 0.74260 1.00000
  Mg1 Mg 0.25000 0.25000 0.25000 1.00000
  Mg2 Mg 0.75000 0.75000 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
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