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Dy2MoO6

Alexandria ALEX

Alex-ID: agm002174976 · Space group: I-42m (#121)

Basic Information

Formula
Dy2MoO6
Alex-ID
agm002174976
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
131.20
ų
Cell a
4.1075
Å
Cell b
4.1075
Å
Cell c
8.3010
Å
α angle
104.33
°
β angle
104.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2MoO6
Mo
1.00 · 11.1%
O
6.00 · 66.7%
Dy
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-3.1715
eV/atom
Corrected total energy
-78.3311
eV
Raw total energy
-70.5863
eV

Electronic Structure

Indirect band gap
3.5475
eV
Direct band gap
3.7533
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6_spg121

Decomposition

Dy2MoO6

Computed at

2018-06-09 03:01:12

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: agm002174976).

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 agm002174976
data_agm002174976
_cell_length_a     4.10754
_cell_length_b     4.10753
_cell_length_c     8.30105
_cell_angle_alpha  104.32852
_cell_angle_beta   104.32818
_cell_angle_gamma  89.99980
_cell_volume       131.19631
_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
  Mo1 Mo 0.50003 0.50003 0.00001 1.00000
  O1 O 0.32774 0.81463 0.14226 1.00000
  O2 O 0.18546 0.18545 0.85776 1.00000
  O3 O 0.81463 0.32774 0.14226 1.00000
  O4 O 0.67236 0.67235 0.85780 1.00000
  O5 O 0.74994 0.24996 0.50002 1.00000
  O6 O 0.24995 0.74995 0.50002 1.00000
  Dy1 Dy 0.18445 0.18446 0.36906 1.00000
  Dy2 Dy 0.81545 0.81545 0.63098 1.00000
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