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Dy2CrO6

Alexandria ALEX

Alex-ID: agm003503542 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Dy2CrO6
Alex-ID
agm003503542
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
236.26
ų
Cell a
4.9204
Å
Cell b
4.9204
Å
Cell c
9.7585
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2CrO6
Dy
4.00 · 22.2%
Cr
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2608
eV/atom
Formation energy
-2.7484
eV/atom
Corrected total energy
-146.6321
eV
Raw total energy
-134.1786
eV

Electronic Structure

Indirect band gap
0.3182
eV
Direct band gap
0.3391
eV
DOS at Fermi level
-0.1236
Total magnetisation
-0.0214
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

DyCrO4 DyO2

Computed at

2022-03-10 09:42:10.005380

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: agm003503542).

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 agm003503542
data_agm003503542
_cell_length_a     4.92039
_cell_length_b     4.92039
_cell_length_c     9.75847
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.25507
_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 0.00000 0.32923 1.00000
  Dy2 Dy 0.50000 0.50000 0.82923 1.00000
  Dy3 Dy 0.50000 0.50000 0.17077 1.00000
  Dy4 Dy 0.00000 0.00000 0.67077 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  O1 O 0.31696 0.31696 0.35958 1.00000
  O2 O 0.68304 0.68304 0.35958 1.00000
  O3 O 0.18304 0.81696 0.85958 1.00000
  O4 O 0.81696 0.18304 0.85958 1.00000
  O5 O 0.18304 0.81696 0.14042 1.00000
  O6 O 0.81696 0.18304 0.14042 1.00000
  O7 O 0.31696 0.31696 0.64042 1.00000
  O8 O 0.68304 0.68304 0.64042 1.00000
  O9 O 0.26497 0.26497 0.00000 1.00000
  O10 O 0.73503 0.73503 0.00000 1.00000
  O11 O 0.23503 0.76497 0.50000 1.00000
  O12 O 0.76497 0.23503 0.50000 1.00000
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