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BaSrDy4O8

Alexandria ALEX

Alex-ID: agm005287153 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
BaSrDy4O8
Alex-ID
agm005287153
Elements
4
Sites
28
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
433.47
ų
Cell a
3.4586
Å
Cell b
10.3386
Å
Cell c
12.1226
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrDy4O8
Ba
2.00 · 7.1%
Sr
2.00 · 7.1%
Dy
8.00 · 28.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-3.7101
eV/atom
Corrected total energy
-227.2684
eV
Raw total energy
-216.0317
eV

Electronic Structure

Indirect band gap
3.3789
eV
Direct band gap
3.3789
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_9_spg11

Decomposition

BaDy2O4 SrO Dy2O3

Computed at

2023-05-12 04:22:27.843705

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: agm005287153).

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 agm005287153
data_agm005287153
_cell_length_a     3.45860
_cell_length_b     10.33857
_cell_length_c     12.12255
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       433.46545
_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
  Ba1 Ba 0.50000 0.74688 0.60020 1.00000
  Ba2 Ba 0.50000 0.24688 0.39980 1.00000
  Sr1 Sr 0.00000 0.25384 0.89777 1.00000
  Sr2 Sr 0.00000 0.75384 0.10223 1.00000
  Dy1 Dy 0.50000 0.07679 0.13700 1.00000
  Dy2 Dy 0.50000 0.57679 0.86300 1.00000
  Dy3 Dy 0.00000 0.92165 0.35674 1.00000
  Dy4 Dy 0.00000 0.42165 0.64326 1.00000
  Dy5 Dy 0.50000 0.07611 0.64307 1.00000
  Dy6 Dy 0.50000 0.57611 0.35693 1.00000
  Dy7 Dy 0.00000 0.92595 0.86594 1.00000
  Dy8 Dy 0.00000 0.42595 0.13406 1.00000
  O1 O 0.50000 0.28990 0.07794 1.00000
  O2 O 0.50000 0.78990 0.92206 1.00000
  O3 O 0.00000 0.70975 0.40982 1.00000
  O4 O 0.00000 0.20975 0.59018 1.00000
  O5 O 0.50000 0.37725 0.77344 1.00000
  O6 O 0.50000 0.87725 0.22656 1.00000
  O7 O 0.00000 0.61694 0.73438 1.00000
  O8 O 0.00000 0.11694 0.26562 1.00000
  O9 O 0.50000 0.98111 0.46655 1.00000
  O10 O 0.50000 0.48111 0.53345 1.00000
  O11 O 0.00000 0.01579 0.03348 1.00000
  O12 O 0.00000 0.51579 0.96652 1.00000
  O13 O 0.50000 0.07688 0.83038 1.00000
  O14 O 0.50000 0.57688 0.16962 1.00000
  O15 O 0.00000 0.93116 0.67946 1.00000
  O16 O 0.00000 0.43116 0.32054 1.00000
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