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Dy6In2O

Alexandria ALEX

Alex-ID: agm005809517 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Dy6In2O
Alex-ID
agm005809517
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
227.35
ų
Cell a
6.8507
Å
Cell b
6.8507
Å
Cell c
6.8509
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6In2O
Dy
6.00 · 66.7%
In
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-0.9381
eV/atom
Corrected total energy
-46.5625
eV
Raw total energy
-45.8602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
7.7034
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

Dy3InO Dy2In Dy

Computed at

2023-07-12 21:53:14.968968

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: agm005809517).

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 agm005809517
data_agm005809517
_cell_length_a     6.85068
_cell_length_b     6.85068
_cell_length_c     6.85094
_cell_angle_alpha  59.99688
_cell_angle_beta   59.99689
_cell_angle_gamma  60.00221
_cell_volume       227.34707
_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 0.25280 0.25280 0.74667 1.00000
  Dy2 Dy 0.25309 0.74735 0.25264 1.00000
  Dy3 Dy 0.74691 0.25265 0.74736 1.00000
  Dy4 Dy 0.74735 0.25309 0.25264 1.00000
  Dy5 Dy 0.25265 0.74691 0.74736 1.00000
  Dy6 Dy 0.74720 0.74720 0.25333 1.00000
  In1 In 0.24999 0.24999 0.24983 1.00000
  In2 In 0.75001 0.75001 0.75017 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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