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Ba2Dy2Cu2OsO10

Alexandria ALEX

Alex-ID: agm010409671 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba2Dy2Cu2OsO10
Alex-ID
agm010409671
Elements
5
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
228.43
ų
Cell a
15.4738
Å
Cell b
15.4738
Å
Cell c
15.4738
Å
α angle
165.62
°
β angle
165.62
°
γ angle
20.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Dy2Cu2OsO10
Ba
2.00 · 11.8%
Dy
2.00 · 11.8%
Cu
2.00 · 11.8%
Os
1.00 · 5.9%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-2.4981
eV/atom
Corrected total energy
-124.6519
eV
Raw total energy
-117.6290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3596
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2D2E10_52_spg139

Decomposition

Ba2DyOsO6 Ba2OsO6 CuO Dy2O3

Computed at

2024-05-09 05:56:04.822509

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: agm010409671).

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 agm010409671
data_agm010409671
_cell_length_a     15.47384
_cell_length_b     15.47384
_cell_length_c     15.47384
_cell_angle_alpha  165.62213
_cell_angle_beta   165.62213
_cell_angle_gamma  20.38746
_cell_volume       228.42726
_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 0.41193 0.41193 0.00000 1.00000
  Ba2 Ba 0.58807 0.58807 0.00000 1.00000
  Dy1 Dy 0.71218 0.71218 0.00000 1.00000
  Dy2 Dy 0.28782 0.28782 0.00000 1.00000
  Cu1 Cu 0.84455 0.84455 0.00000 1.00000
  Cu2 Cu 0.15545 0.15545 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.93612 0.93612 0.00000 1.00000
  O2 O 0.06388 0.06388 0.00000 1.00000
  O3 O 0.34564 0.84564 0.50000 1.00000
  O4 O 0.84564 0.34564 0.50000 1.00000
  O5 O 0.65436 0.15436 0.50000 1.00000
  O6 O 0.15436 0.65436 0.50000 1.00000
  O7 O 0.25000 0.75000 0.50000 1.00000
  O8 O 0.75000 0.25000 0.50000 1.00000
  O9 O 0.50000 0.00000 0.50000 1.00000
  O10 O 0.00000 0.50000 0.50000 1.00000
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