Dy2Mo(SeO4)3

Alexandria ALEX

Alex-ID: agm011560596 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Dy2Mo(SeO4)3

Alex-ID

agm011560596

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

1,039.42

Å³

Cell a

5.1668

Cell b

10.9141

Cell c

18.4324

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy2Mo(SeO4)3

8.00 · 11.1%

4.00 · 5.6%

12.00 · 16.7%

48.00 · 66.7%

Energy & Stability

Energy above hull

0.0193

eV/atom

Formation energy

-2.2613

eV/atom

Corrected total energy

-522.8497

Raw total energy

-475.0157

Electronic Structure

Indirect band gap

3.3351

Direct band gap

3.3351

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D12_31_spg62

Decomposition

Dy2Mo(SeO4)3

Computed at

2024-10-31 06:16:02.316868

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: agm011560596).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011560596
data_agm011560596
_cell_length_a     5.16679
_cell_length_b     10.91413
_cell_length_c     18.43239
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1039.42123
_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 0.25490 0.42211 0.43546 1.00000
  Dy2 Dy 0.24510 0.07789 0.93546 1.00000
  Dy3 Dy 0.74510 0.92211 0.56454 1.00000
  Dy4 Dy 0.75490 0.57789 0.06454 1.00000
  Dy5 Dy 0.74510 0.57789 0.56454 1.00000
  Dy6 Dy 0.75490 0.92211 0.06454 1.00000
  Dy7 Dy 0.25490 0.07789 0.43546 1.00000
  Dy8 Dy 0.24510 0.42211 0.93546 1.00000
  Mo1 Mo 0.76815 0.25000 0.32224 1.00000
  Mo2 Mo 0.73185 0.25000 0.82224 1.00000
  Mo3 Mo 0.23185 0.75000 0.67776 1.00000
  Mo4 Mo 0.26815 0.75000 0.17776 1.00000
  Se1 Se 0.77625 0.25000 0.53491 1.00000
  Se2 Se 0.72375 0.25000 0.03491 1.00000
  Se3 Se 0.22375 0.75000 0.46509 1.00000
  Se4 Se 0.27625 0.75000 0.96509 1.00000
  Se5 Se 0.77385 0.59450 0.34733 1.00000
  Se6 Se 0.72615 0.90550 0.84733 1.00000
  Se7 Se 0.22615 0.09450 0.65267 1.00000
  Se8 Se 0.27385 0.40550 0.15267 1.00000
  Se9 Se 0.22615 0.40550 0.65267 1.00000
  Se10 Se 0.27385 0.09450 0.15267 1.00000
  Se11 Se 0.77385 0.90550 0.34733 1.00000
  Se12 Se 0.72615 0.59450 0.84733 1.00000
  O1 O 0.00828 0.25000 0.46404 1.00000
  O2 O 0.49172 0.25000 0.96404 1.00000
  O3 O 0.99172 0.75000 0.53596 1.00000
  O4 O 0.50828 0.75000 0.03596 1.00000
  O5 O 0.60239 0.37892 0.50733 1.00000
  O6 O 0.89761 0.12108 0.00733 1.00000
  O7 O 0.39761 0.87892 0.49267 1.00000
  O8 O 0.10239 0.62108 0.99267 1.00000
  O9 O 0.39761 0.62108 0.49267 1.00000
  O10 O 0.10239 0.87892 0.99267 1.00000
  O11 O 0.60239 0.12108 0.50733 1.00000
  O12 O 0.89761 0.37892 0.00733 1.00000
  O13 O 0.91245 0.56473 0.43250 1.00000
  O14 O 0.58755 0.93527 0.93250 1.00000
  O15 O 0.08755 0.06473 0.56750 1.00000
  O16 O 0.41245 0.43527 0.06750 1.00000
  O17 O 0.08755 0.43527 0.56750 1.00000
  O18 O 0.41245 0.06473 0.06750 1.00000
  O19 O 0.91245 0.93527 0.43250 1.00000
  O20 O 0.58755 0.56473 0.93250 1.00000
  O21 O 0.97535 0.38307 0.33344 1.00000
  O22 O 0.52465 0.11693 0.83344 1.00000
  O23 O 0.02465 0.88307 0.66656 1.00000
  O24 O 0.47535 0.61693 0.16656 1.00000
  O25 O 0.02465 0.61693 0.66656 1.00000
  O26 O 0.47535 0.88307 0.16656 1.00000
  O27 O 0.97535 0.11693 0.33344 1.00000
  O28 O 0.52465 0.38307 0.83344 1.00000
  O29 O 0.48634 0.52245 0.34901 1.00000
  O30 O 0.01366 0.97755 0.84901 1.00000
  O31 O 0.51366 0.02245 0.65099 1.00000
  O32 O 0.98634 0.47755 0.15099 1.00000
  O33 O 0.51366 0.47755 0.65099 1.00000
  O34 O 0.98634 0.02245 0.15099 1.00000
  O35 O 0.48634 0.97755 0.34901 1.00000
  O36 O 0.01366 0.52245 0.84901 1.00000
  O37 O 0.64356 0.75000 0.37001 1.00000
  O38 O 0.85644 0.75000 0.87001 1.00000
  O39 O 0.35644 0.25000 0.62999 1.00000
  O40 O 0.14356 0.25000 0.12999 1.00000
  O41 O 0.47124 0.25000 0.37997 1.00000
  O42 O 0.02876 0.25000 0.87997 1.00000
  O43 O 0.52876 0.75000 0.62003 1.00000
  O44 O 0.97124 0.75000 0.12003 1.00000
  O45 O 0.65807 0.25000 0.23303 1.00000
  O46 O 0.84193 0.25000 0.73303 1.00000
  O47 O 0.34193 0.75000 0.76697 1.00000
  O48 O 0.15807 0.75000 0.26697 1.00000

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