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Dy3Ni7Ge4

Alexandria ALEX

Alex-ID: agm005693580 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Ni7Ge4
Alex-ID
agm005693580
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.08
ų
Cell a
4.0348
Å
Cell b
7.8104
Å
Cell c
7.7164
Å
α angle
69.50
°
β angle
74.84
°
γ angle
75.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ni7Ge4
Dy
3.00 · 21.4%
Ni
7.00 · 50.0%
Ge
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-0.6100
eV/atom
Corrected total energy
-81.3077
eV
Raw total energy
-81.3077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Dy2(Ni3Ge)3 DyNi3Ge2 DyNiGe

Computed at

2023-06-29 18:03:19.456363

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: agm005693580).

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 agm005693580
data_agm005693580
_cell_length_a     4.03483
_cell_length_b     7.81036
_cell_length_c     7.71643
_cell_angle_alpha  69.49845
_cell_angle_beta   74.84424
_cell_angle_gamma  75.03080
_cell_volume       216.07626
_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 0.31762 0.18802 0.17674 1.00000
  Dy2 Dy 0.68238 0.81198 0.82326 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.31945 0.81751 0.54359 1.00000
  Ni2 Ni 0.50174 0.21401 0.78251 1.00000
  Ni3 Ni 0.87189 0.35492 0.90131 1.00000
  Ni4 Ni 0.68055 0.18249 0.45641 1.00000
  Ni5 Ni 0.12811 0.64508 0.09869 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  Ni7 Ni 0.49826 0.78599 0.21749 1.00000
  Ge1 Ge 0.66836 0.47137 0.19191 1.00000
  Ge2 Ge 0.33164 0.52863 0.80809 1.00000
  Ge3 Ge 0.87800 0.89999 0.34400 1.00000
  Ge4 Ge 0.12199 0.10001 0.65600 1.00000
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