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Ba2SmYCu2RuO10

Alexandria ALEX

Alex-ID: agm010384170 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Ba2SmYCu2RuO10
Alex-ID
agm010384170
Elements
6
Sites
17
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
228.30
ų
Cell a
15.3125
Å
Cell b
15.3125
Å
Cell c
15.3125
Å
α angle
165.39
°
β angle
165.39
°
γ angle
20.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SmYCu2RuO10
Ba
2.00 · 11.8%
Sm
1.00 · 5.9%
Y
1.00 · 5.9%
Cu
2.00 · 11.8%
Ru
1.00 · 5.9%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-2.4272
eV/atom
Corrected total energy
-123.4714
eV
Raw total energy
-116.4485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
12.7386
Total magnetisation
0.2744
μB

Additional Information

Prototype ID

ABCD2E2F10_5_spg107

Decomposition

Ba2YRuO6 Sm(CuO2)2

Computed at

2024-06-05 15:45:07.152652

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: agm010384170).

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 agm010384170
data_agm010384170
_cell_length_a     15.31253
_cell_length_b     15.31253
_cell_length_c     15.31253
_cell_angle_alpha  165.39332
_cell_angle_beta   165.39332
_cell_angle_gamma  20.71369
_cell_volume       228.30268
_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 0.41055 0.41055 0.00000 1.00000
  Ba2 Ba 0.57475 0.57475 0.00000 1.00000
  Sm1 Sm 0.28200 0.28200 0.00000 1.00000
  Y1 Y 0.70202 0.70202 0.00000 1.00000
  Cu1 Cu 0.84451 0.84451 0.00000 1.00000
  Cu2 Cu 0.14150 0.14150 0.00000 1.00000
  Ru1 Ru 0.99245 0.99245 0.00000 1.00000
  O1 O 0.92694 0.92694 0.00000 1.00000
  O2 O 0.05783 0.05783 0.00000 1.00000
  O3 O 0.34059 0.84059 0.50000 1.00000
  O4 O 0.84059 0.34059 0.50000 1.00000
  O5 O 0.64469 0.14469 0.50000 1.00000
  O6 O 0.14469 0.64469 0.50000 1.00000
  O7 O 0.24075 0.74075 0.50000 1.00000
  O8 O 0.74075 0.24075 0.50000 1.00000
  O9 O 0.49239 0.99239 0.50000 1.00000
  O10 O 0.99239 0.49239 0.50000 1.00000
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