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Dy2Ni(GeO3)4

Alexandria ALEX

Alex-ID: agm020032990 · Space group: P-1 (#2)

Basic Information

Formula
Dy2Ni(GeO3)4
Alex-ID
agm020032990
Elements
4
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
257.78
ų
Cell a
4.9592
Å
Cell b
7.1885
Å
Cell c
8.0415
Å
α angle
113.80
°
β angle
87.78
°
γ angle
100.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ni(GeO3)4
Dy
2.00 · 10.5%
Ni
1.00 · 5.3%
Ge
4.00 · 21.1%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-2.5319
eV/atom
Corrected total energy
-141.0662
eV
Raw total energy
-130.4748
eV

Electronic Structure

Indirect band gap
2.9444
eV
Direct band gap
3.1010
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9440
μB

Additional Information

Prototype ID

AB2C4D12_3_spg2

Decomposition

Ni2GeO4 Dy2Ge2O7 GeO2

Computed at

2025-01-26 21:30:51

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: agm020032990).

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 agm020032990
data_agm020032990
_cell_length_a     4.95916
_cell_length_b     7.18853
_cell_length_c     8.04151
_cell_angle_alpha  113.80457
_cell_angle_beta   87.77531
_cell_angle_gamma  100.41016
_cell_volume       257.78149
_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 0.95662 0.76942 0.54451 1.00000
  Dy2 Dy 0.04338 0.23058 0.45549 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.46002 0.83828 0.21867 1.00000
  Ge2 Ge 0.53998 0.16172 0.78133 1.00000
  Ge3 Ge 0.42125 0.62910 0.79367 1.00000
  Ge4 Ge 0.57875 0.37090 0.20633 1.00000
  O1 O 0.22777 0.93234 0.38927 1.00000
  O2 O 0.77223 0.06766 0.61073 1.00000
  O3 O 0.22297 0.57335 0.59908 1.00000
  O4 O 0.77703 0.42665 0.40092 1.00000
  O5 O 0.59192 0.64342 0.25974 1.00000
  O6 O 0.40808 0.35658 0.74026 1.00000
  O7 O 0.25804 0.73805 0.00710 1.00000
  O8 O 0.25223 0.22831 0.19911 1.00000
  O9 O 0.74777 0.77169 0.80089 1.00000
  O10 O 0.24881 0.98922 0.79046 1.00000
  O11 O 0.75119 0.01078 0.20954 1.00000
  O12 O 0.74196 0.26195 0.99290 1.00000
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