Navigation

HEAS Data Platform · Materials Science Database

DyYCrSbO7

Alexandria ALEX

Alex-ID: agm011335643 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
DyYCrSbO7
Alex-ID
agm011335643
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
273.64
ų
Cell a
7.2819
Å
Cell b
7.2819
Å
Cell c
7.2819
Å
α angle
120.25
°
β angle
119.45
°
γ angle
90.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyYCrSbO7
Dy
2.00 · 9.1%
Y
2.00 · 9.1%
Cr
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-3.0402
eV/atom
Corrected total energy
-185.9243
eV
Raw total energy
-172.0662
eV

Electronic Structure

Indirect band gap
1.9433
eV
Direct band gap
2.4642
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

DyYCrSbO7

Computed at

2025-01-29 01:33:15

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: agm011335643).

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 agm011335643
data_agm011335643
_cell_length_a     7.28187
_cell_length_b     7.28187
_cell_length_c     7.28187
_cell_angle_alpha  120.24898
_cell_angle_beta   119.44694
_cell_angle_gamma  90.26495
_cell_volume       273.64008
_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 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.12263 0.87263 0.25000 1.00000
  O2 O 0.87737 0.12737 0.75000 1.00000
  O3 O 0.16889 0.41889 0.75000 1.00000
  O4 O 0.59078 0.84078 0.75000 1.00000
  O5 O 0.16321 0.42056 0.33196 1.00000
  O6 O 0.58860 0.83125 0.16804 1.00000
  O7 O 0.16321 0.83125 0.74265 1.00000
  O8 O 0.58860 0.42056 0.75735 1.00000
  O9 O 0.83111 0.58111 0.25000 1.00000
  O10 O 0.40922 0.15922 0.25000 1.00000
  O11 O 0.83679 0.57944 0.66804 1.00000
  O12 O 0.41140 0.16875 0.83196 1.00000
  O13 O 0.83679 0.16875 0.25735 1.00000
  O14 O 0.41140 0.57944 0.24265 1.00000
Get direct link