Navigation

HEAS Data Platform · Materials Science Database

Dy3Y(NiGe)4

Alexandria ALEX

Alex-ID: agm020751990 · Space group: Pm (#6)

Basic Information

Formula
Dy3Y(NiGe)4
Alex-ID
agm020751990
Elements
4
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
214.44
ų
Cell a
4.2435
Å
Cell b
6.9439
Å
Cell c
7.2775
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Y(NiGe)4
Dy
3.00 · 25.0%
Y
1.00 · 8.3%
Ni
4.00 · 33.3%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.7997
eV/atom
Corrected total energy
-71.4758
eV
Raw total energy
-71.4758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
8.2186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D4_8_spg6

Decomposition

DyNiGe YNiGe

Computed at

2024-09-30 15:29:46.295270

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: agm020751990).

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 agm020751990
data_agm020751990
_cell_length_a     4.24354
_cell_length_b     6.94387
_cell_length_c     7.27746
_cell_angle_alpha  89.99549
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.44190
_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 0.00854 0.70610 1.00000
  Dy2 Dy 0.50000 0.49109 0.20662 1.00000
  Dy3 Dy 0.50000 0.99115 0.29379 1.00000
  Y1 Y 0.00000 0.50836 0.79387 1.00000
  Ni1 Ni 0.00000 0.30672 0.41813 1.00000
  Ni2 Ni 0.00000 0.80801 0.08200 1.00000
  Ni3 Ni 0.50000 0.69455 0.58091 1.00000
  Ni4 Ni 0.50000 0.19237 0.91851 1.00000
  Ge1 Ge 0.00000 0.19614 0.08889 1.00000
  Ge2 Ge 0.00000 0.69625 0.41117 1.00000
  Ge3 Ge 0.50000 0.80373 0.91149 1.00000
  Ge4 Ge 0.50000 0.30310 0.58852 1.00000
Get direct link