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Dy3Mo(ClO3)2

Alexandria ALEX

Alex-ID: agm004662011 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Mo(ClO3)2
Alex-ID
agm004662011
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.58
ų
Cell a
5.4869
Å
Cell b
6.5655
Å
Cell c
6.6173
Å
α angle
119.74
°
β angle
80.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Mo(ClO3)2
Dy
3.00 · 25.0%
Mo
1.00 · 8.3%
Cl
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3728
eV/atom
Formation energy
-2.8868
eV/atom
Corrected total energy
-91.5407
eV
Raw total energy
-83.7960
eV

Electronic Structure

Indirect band gap
1.3708
eV
Direct band gap
1.6465
eV
DOS at Fermi level
-0.0001
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C3D6_216_spg12

Decomposition

DyMoO4 DyClO

Computed at

2022-06-28 09:43:48.168434

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: agm004662011).

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 agm004662011
data_agm004662011
_cell_length_a     5.48693
_cell_length_b     6.56549
_cell_length_c     6.61727
_cell_angle_alpha  119.74148
_cell_angle_beta   80.98691
_cell_angle_gamma  90.00000
_cell_volume       203.58427
_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 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.50000 1.00000
  Mo1 Mo 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.14803 0.70712 0.41425 1.00000
  Cl2 Cl 0.85197 0.29288 0.58575 1.00000
  O1 O 0.70259 0.29997 0.11897 1.00000
  O2 O 0.29741 0.70003 0.88103 1.00000
  O3 O 0.66774 0.83306 0.66611 1.00000
  O4 O 0.33226 0.16694 0.33389 1.00000
  O5 O 0.29741 0.18100 0.88103 1.00000
  O6 O 0.70259 0.81900 0.11897 1.00000
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