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SmDyYSbO7

Alexandria ALEX

Alex-ID: agm011370596 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
SmDyYSbO7
Alex-ID
agm011370596
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
306.93
ų
Cell a
7.5671
Å
Cell b
7.5671
Å
Cell c
7.5671
Å
α angle
120.60
°
β angle
119.14
°
γ angle
90.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDyYSbO7
Sm
2.00 · 9.1%
Dy
2.00 · 9.1%
Y
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-3.3702
eV/atom
Corrected total energy
-183.3845
eV
Raw total energy
-173.5524
eV

Electronic Structure

Indirect band gap
2.8180
eV
Direct band gap
2.8886
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Y3SbO7 Dy3SbO7 Sm3SbO7

Computed at

2024-05-15 06:18:09.425619

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: agm011370596).

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 agm011370596
data_agm011370596
_cell_length_a     7.56712
_cell_length_b     7.56712
_cell_length_c     7.56712
_cell_angle_alpha  120.59994
_cell_angle_beta   119.13944
_cell_angle_gamma  90.23049
_cell_volume       306.93012
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.88661 0.13661 0.75000 1.00000
  O2 O 0.11339 0.86339 0.25000 1.00000
  O3 O 0.80477 0.55477 0.25000 1.00000
  O4 O 0.38687 0.13687 0.25000 1.00000
  O5 O 0.85872 0.17694 0.28717 1.00000
  O6 O 0.38977 0.57154 0.21283 1.00000
  O7 O 0.85872 0.57154 0.68177 1.00000
  O8 O 0.38977 0.17694 0.81823 1.00000
  O9 O 0.19523 0.44523 0.75000 1.00000
  O10 O 0.61313 0.86313 0.75000 1.00000
  O11 O 0.14128 0.82306 0.71283 1.00000
  O12 O 0.61023 0.42846 0.78717 1.00000
  O13 O 0.14128 0.42846 0.31823 1.00000
  O14 O 0.61023 0.82306 0.18177 1.00000
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