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SrDy(CO3)2

Alexandria ALEX

Alex-ID: agm004945192 · Space group: C2/c (#15)

Basic Information

Formula
SrDy(CO3)2
Alex-ID
agm004945192
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
252.10
ų
Cell a
6.3252
Å
Cell b
6.3252
Å
Cell c
6.8334
Å
α angle
102.76
°
β angle
102.76
°
γ angle
100.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrDy(CO3)2
Sr
2.00 · 10.0%
Dy
2.00 · 10.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2507
eV/atom
Formation energy
-2.5392
eV/atom
Corrected total energy
-159.7644
eV
Raw total energy
-151.3369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
3.5472
Total magnetisation
1.9886
μB

Additional Information

Prototype ID

ABC2D6_577_spg15

Decomposition

Dy2CO5 SrCO3 C CO2

Computed at

2022-07-21 21:10:54.235830

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: agm004945192).

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 agm004945192
data_agm004945192
_cell_length_a     6.32515
_cell_length_b     6.32515
_cell_length_c     6.83339
_cell_angle_alpha  102.75951
_cell_angle_beta   102.75951
_cell_angle_gamma  100.63904
_cell_volume       252.10176
_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
  Sr1 Sr 0.14218 0.85782 0.25000 1.00000
  Sr2 Sr 0.85782 0.14218 0.75000 1.00000
  Dy1 Dy 0.58798 0.41202 0.25000 1.00000
  Dy2 Dy 0.41202 0.58798 0.75000 1.00000
  C1 C 0.36026 0.12279 0.74399 1.00000
  C2 C 0.87721 0.63974 0.75601 1.00000
  C3 C 0.63974 0.87721 0.25601 1.00000
  C4 C 0.12279 0.36026 0.24399 1.00000
  O1 O 0.92711 0.40284 0.18250 1.00000
  O2 O 0.59716 0.07289 0.31750 1.00000
  O3 O 0.07289 0.59716 0.81750 1.00000
  O4 O 0.40284 0.92711 0.68250 1.00000
  O5 O 0.19176 0.21425 0.11534 1.00000
  O6 O 0.78575 0.80824 0.38466 1.00000
  O7 O 0.80824 0.78575 0.88466 1.00000
  O8 O 0.21425 0.19176 0.61534 1.00000
  O9 O 0.28721 0.52059 0.38938 1.00000
  O10 O 0.47941 0.71279 0.11062 1.00000
  O11 O 0.71279 0.47941 0.61062 1.00000
  O12 O 0.52059 0.28721 0.88938 1.00000
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