Navigation

HEAS Data Platform · Materials Science Database

Dy16Mg3GaNi4

Alexandria ALEX

Alex-ID: agm020693085 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Dy16Mg3GaNi4
Alex-ID
agm020693085
Elements
4
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
619.46
ų
Cell a
9.5401
Å
Cell b
9.5401
Å
Cell c
9.5401
Å
α angle
60.40
°
β angle
60.40
°
γ angle
60.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy16Mg3GaNi4
Dy
16.00 · 66.7%
Mg
3.00 · 12.5%
Ga
1.00 · 4.2%
Ni
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.2483
eV/atom
Corrected total energy
-110.5686
eV
Raw total energy
-110.5686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.2419
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C4D16_19_spg160

Decomposition

Dy3Ni Dy4MgNi DyNi Dy3Ga2

Computed at

2024-09-14 01:23:55.124361

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: agm020693085).

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 agm020693085
data_agm020693085
_cell_length_a     9.54008
_cell_length_b     9.54008
_cell_length_c     9.54008
_cell_angle_alpha  60.39571
_cell_angle_beta   60.39571
_cell_angle_gamma  60.39571
_cell_volume       619.45560
_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 0.56414 0.93055 0.56414 1.00000
  Dy2 Dy 0.93055 0.56414 0.56414 1.00000
  Dy3 Dy 0.56414 0.56414 0.93055 1.00000
  Dy4 Dy 0.93448 0.56467 0.93448 1.00000
  Dy5 Dy 0.56467 0.93448 0.93448 1.00000
  Dy6 Dy 0.93448 0.93448 0.56467 1.00000
  Dy7 Dy 0.18709 0.81264 0.18709 1.00000
  Dy8 Dy 0.81264 0.18709 0.18709 1.00000
  Dy9 Dy 0.18709 0.18709 0.81264 1.00000
  Dy10 Dy 0.80985 0.19013 0.80985 1.00000
  Dy11 Dy 0.19013 0.80985 0.80985 1.00000
  Dy12 Dy 0.80985 0.80985 0.19013 1.00000
  Dy13 Dy 0.34600 0.34600 0.34600 1.00000
  Dy14 Dy 0.34805 0.34805 0.95708 1.00000
  Dy15 Dy 0.95708 0.34805 0.34805 1.00000
  Dy16 Dy 0.34805 0.95708 0.34805 1.00000
  Mg1 Mg 0.58062 0.58062 0.26752 1.00000
  Mg2 Mg 0.26752 0.58062 0.58062 1.00000
  Mg3 Mg 0.58062 0.26752 0.58062 1.00000
  Ga1 Ga 0.58361 0.58361 0.58361 1.00000
  Ni1 Ni 0.14247 0.14247 0.14247 1.00000
  Ni2 Ni 0.14168 0.14168 0.57349 1.00000
  Ni3 Ni 0.57349 0.14168 0.14168 1.00000
  Ni4 Ni 0.14168 0.57349 0.14168 1.00000
Get direct link