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Dy2ErWO8

Alexandria ALEX

Alex-ID: agm004903293 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Dy2ErWO8
Alex-ID
agm004903293
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
173.31
ų
Cell a
5.0551
Å
Cell b
5.0545
Å
Cell c
6.7839
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2ErWO8
Dy
2.00 · 16.7%
Er
1.00 · 8.3%
W
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1442
eV/atom
Formation energy
-3.2080
eV/atom
Corrected total energy
-104.8853
eV
Raw total energy
-94.9159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
7.9080
Total magnetisation
0.8571
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

ErO2 Dy2WO6

Computed at

2023-01-06 08:03:38.719030

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: agm004903293).

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 agm004903293
data_agm004903293
_cell_length_a     5.05508
_cell_length_b     5.05446
_cell_length_c     6.78393
_cell_angle_alpha  90.00109
_cell_angle_beta   90.00143
_cell_angle_gamma  90.86460
_cell_volume       173.31417
_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 0.50001 0.50001 0.74955 1.00000
  Dy2 Dy 0.49999 0.49999 0.25045 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18205 0.81714 0.21446 1.00000
  O2 O 0.72443 0.72531 0.00002 1.00000
  O3 O 0.81794 0.18288 0.21445 1.00000
  O4 O 0.81795 0.18286 0.78554 1.00000
  O5 O 0.27557 0.27469 0.99998 1.00000
  O6 O 0.18206 0.81712 0.78555 1.00000
  O7 O 0.69412 0.69520 0.50001 1.00000
  O8 O 0.30588 0.30480 0.49999 1.00000
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