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Dy3CrO7

Alexandria ALEX

Alex-ID: agm005969967 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula
Dy3CrO7
Alex-ID
agm005969967
Elements
3
Sites
22
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
284.00
ų
Cell a
6.4008
Å
Cell b
6.4008
Å
Cell c
7.2925
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3CrO7
Dy
6.00 · 27.3%
Cr
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-3.2957
eV/atom
Corrected total energy
-188.7904
eV
Raw total energy
-174.9323
eV

Electronic Structure

Indirect band gap
0.3036
eV
Direct band gap
0.5269
eV
DOS at Fermi level
-0.1597
Total magnetisation
1.9432
μB

Additional Information

Prototype ID

AB3C7_4_spg20

Decomposition

DyCrO3 DyO2

Computed at

2023-08-13 22:15:10.642246

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: agm005969967).

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 agm005969967
data_agm005969967
_cell_length_a     6.40078
_cell_length_b     6.40078
_cell_length_c     7.29251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.09598
_cell_volume       283.99603
_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 0.45180 0.45180 0.50000 1.00000
  Dy2 Dy 0.54820 0.54820 0.00000 1.00000
  Dy3 Dy 0.54120 0.99793 0.26049 1.00000
  Dy4 Dy 0.45880 0.00207 0.76049 1.00000
  Dy5 Dy 0.99793 0.54120 0.73951 1.00000
  Dy6 Dy 0.00207 0.45880 0.23951 1.00000
  Cr1 Cr 0.99389 0.99389 0.50000 1.00000
  Cr2 Cr 0.00611 0.00611 0.00000 1.00000
  O1 O 0.70782 0.95767 0.54339 1.00000
  O2 O 0.29218 0.04233 0.04339 1.00000
  O3 O 0.95767 0.70782 0.45661 1.00000
  O4 O 0.04233 0.29218 0.95661 1.00000
  O5 O 0.07538 0.31900 0.52274 1.00000
  O6 O 0.92462 0.68100 0.02274 1.00000
  O7 O 0.31900 0.07538 0.47726 1.00000
  O8 O 0.68100 0.92462 0.97726 1.00000
  O9 O 0.36984 0.63016 0.25000 1.00000
  O10 O 0.63016 0.36984 0.75000 1.00000
  O11 O 0.63860 0.36140 0.25000 1.00000
  O12 O 0.36140 0.63860 0.75000 1.00000
  O13 O 0.93739 0.06261 0.25000 1.00000
  O14 O 0.06261 0.93739 0.75000 1.00000
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