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Ca(SmDy3)2

Alexandria ALEX

Alex-ID: agm005683117 · Space group: C2/c (#15)

Basic Information

Formula
Ca(SmDy3)2
Alex-ID
agm005683117
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
601.87
ų
Cell a
8.6205
Å
Cell b
8.6205
Å
Cell c
13.2015
Å
α angle
113.00
°
β angle
113.00
°
γ angle
115.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(SmDy3)2
Ca
2.00 · 11.1%
Sm
4.00 · 22.2%
Dy
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2280
eV/atom
Formation energy
0.2243
eV/atom
Corrected total energy
-74.1064
eV
Raw total energy
-74.1064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
28.0679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1966_spg15

Decomposition

Sm3Dy5 SmDy5 Ca

Computed at

2023-07-06 15:13:17.310373

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: agm005683117).

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 agm005683117
data_agm005683117
_cell_length_a     8.62054
_cell_length_b     8.62054
_cell_length_c     13.20146
_cell_angle_alpha  113.00420
_cell_angle_beta   113.00426
_cell_angle_gamma  115.57296
_cell_volume       601.86631
_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
  Ca1 Ca 0.85052 0.14948 0.25000 1.00000
  Ca2 Ca 0.14948 0.85052 0.75000 1.00000
  Sm1 Sm 0.19732 0.29951 0.17084 1.00000
  Sm2 Sm 0.70049 0.80268 0.32916 1.00000
  Sm3 Sm 0.80268 0.70049 0.82916 1.00000
  Sm4 Sm 0.29951 0.19732 0.67084 1.00000
  Dy1 Dy 0.32668 0.21113 0.42093 1.00000
  Dy2 Dy 0.78887 0.67332 0.07907 1.00000
  Dy3 Dy 0.67332 0.78887 0.57907 1.00000
  Dy4 Dy 0.21113 0.32668 0.92093 1.00000
  Dy5 Dy 0.42134 0.71468 0.89974 1.00000
  Dy6 Dy 0.28531 0.57866 0.60026 1.00000
  Dy7 Dy 0.57866 0.28532 0.10026 1.00000
  Dy8 Dy 0.71469 0.42134 0.39974 1.00000
  Dy9 Dy 0.26167 0.79668 0.11954 1.00000
  Dy10 Dy 0.20332 0.73833 0.38046 1.00000
  Dy11 Dy 0.73833 0.20332 0.88046 1.00000
  Dy12 Dy 0.79668 0.26167 0.61954 1.00000
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