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Dy2GeMoO8

Alexandria ALEX

Alex-ID: agm067739728 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
Dy2GeMoO8
Alex-ID
agm067739728
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
147.28
ų
Cell a
6.6527
Å
Cell b
6.6527
Å
Cell c
6.6527
Å
α angle
134.54
°
β angle
134.54
°
γ angle
66.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2GeMoO8
Dy
2.00 · 16.7%
Ge
1.00 · 8.3%
Mo
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-2.9793
eV/atom
Corrected total energy
-100.0728
eV
Raw total energy
-90.9235
eV

Electronic Structure

Indirect band gap
2.4756
eV
Direct band gap
2.6531
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

Dy2GeO5 Dy2Ge2O7 Dy2(MoO4)3

Computed at

2025-02-02 21:48:16

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: agm067739728).

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 agm067739728
data_agm067739728
_cell_length_a     6.65269
_cell_length_b     6.65269
_cell_length_c     6.65269
_cell_angle_alpha  134.53526
_cell_angle_beta   134.53526
_cell_angle_gamma  66.25317
_cell_volume       147.28315
_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 0.00000 0.00000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.25000 0.75000 0.50000 1.00000
  O1 O 0.41784 0.82952 0.07399 1.00000
  O2 O 0.75553 0.34386 0.92601 1.00000
  O3 O 0.59335 0.98988 0.91897 1.00000
  O4 O 0.07091 0.67437 0.08103 1.00000
  O5 O 0.32563 0.40665 0.39653 1.00000
  O6 O 0.01012 0.92909 0.60347 1.00000
  O7 O 0.17048 0.24447 0.58832 1.00000
  O8 O 0.65614 0.58216 0.41168 1.00000
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