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Sm2Dy2O5

Alexandria ALEX

Alex-ID: agm009049953 · Space group: Cc (#9)

Basic Information

Formula
Sm2Dy2O5
Alex-ID
agm009049953
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
303.89
ų
Cell a
9.5343
Å
Cell b
9.5343
Å
Cell c
5.9873
Å
α angle
73.10
°
β angle
73.10
°
γ angle
35.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy2O5
Sm
4.00 · 22.2%
Dy
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1729
eV/atom
Formation energy
-3.4871
eV/atom
Corrected total energy
-149.6596
eV
Raw total energy
-142.6367
eV

Electronic Structure

Indirect band gap
0.0682
eV
Direct band gap
0.0682
eV
DOS at Fermi level
1.0092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

Sm2O3 Dy2O3 Sm

Computed at

2024-07-12 16:01:16.944723

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: agm009049953).

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 agm009049953
data_agm009049953
_cell_length_a     9.53434
_cell_length_b     9.53434
_cell_length_c     5.98727
_cell_angle_alpha  73.10385
_cell_angle_beta   73.10385
_cell_angle_gamma  35.90025
_cell_volume       303.88512
_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 0.52239 0.01249 0.92693 1.00000
  Sm2 Sm 0.01249 0.52239 0.42693 1.00000
  Sm3 Sm 0.74710 0.27782 0.65059 1.00000
  Sm4 Sm 0.27782 0.74710 0.15059 1.00000
  Dy1 Dy 0.64351 0.12527 0.28731 1.00000
  Dy2 Dy 0.35778 0.89185 0.59502 1.00000
  Dy3 Dy 0.12527 0.64351 0.78731 1.00000
  Dy4 Dy 0.89185 0.35778 0.09502 1.00000
  O1 O 0.02631 0.26231 0.44379 1.00000
  O2 O 0.88121 0.79839 0.11698 1.00000
  O3 O 0.26231 0.02631 0.94379 1.00000
  O4 O 0.79839 0.88121 0.61698 1.00000
  O5 O 0.49076 0.30439 0.92588 1.00000
  O6 O 0.53384 0.61945 0.36758 1.00000
  O7 O 0.30439 0.49076 0.42588 1.00000
  O8 O 0.61945 0.53384 0.86758 1.00000
  O9 O 0.89076 0.11358 0.27925 1.00000
  O10 O 0.11358 0.89076 0.77925 1.00000
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