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CeSm12Dy7

Alexandria ALEX

Alex-ID: agm005783005 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CeSm12Dy7
Alex-ID
agm005783005
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
676.92
ų
Cell a
6.1254
Å
Cell b
11.4793
Å
Cell c
11.4793
Å
α angle
116.91
°
β angle
100.25
°
γ angle
100.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm12Dy7
Ce
1.00 · 5.0%
Sm
12.00 · 60.0%
Dy
7.00 · 35.0%

Energy & Stability

Energy above hull
0.2622
eV/atom
Formation energy
0.2602
eV/atom
Corrected total energy
-89.6378
eV
Raw total energy
-89.6378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.4141
Total magnetisation
0.0046
μB

Additional Information

Prototype ID

AB7C12_35_spg166

Decomposition

Sm3Dy5 Ce Sm

Computed at

2023-07-15 20:10:31.979810

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: agm005783005).

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 agm005783005
data_agm005783005
_cell_length_a     6.12541
_cell_length_b     11.47930
_cell_length_c     11.47930
_cell_angle_alpha  116.90704
_cell_angle_beta   100.24562
_cell_angle_gamma  100.24561
_cell_volume       676.91517
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.08695 0.58640 0.17328 1.00000
  Sm2 Sm 0.08633 0.17328 0.58688 1.00000
  Sm3 Sm 0.57768 0.64506 0.00050 1.00000
  Sm4 Sm 0.42282 0.00050 0.35544 1.00000
  Sm5 Sm 0.49944 0.41312 0.58640 1.00000
  Sm6 Sm 0.06738 0.64456 0.64506 1.00000
  Sm7 Sm 0.93262 0.35544 0.35494 1.00000
  Sm8 Sm 0.50056 0.58688 0.41360 1.00000
  Sm9 Sm 0.57718 0.99950 0.64456 1.00000
  Sm10 Sm 0.42232 0.35494 0.99950 1.00000
  Sm11 Sm 0.91367 0.82672 0.41312 1.00000
  Sm12 Sm 0.91305 0.41360 0.82672 1.00000
  Dy1 Dy 0.12141 0.75777 0.00050 1.00000
  Dy2 Dy 0.87909 0.00050 0.24273 1.00000
  Dy3 Dy 0.63636 0.75727 0.75777 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Dy5 Dy 0.36364 0.24273 0.24223 1.00000
  Dy6 Dy 0.12091 0.99950 0.75727 1.00000
  Dy7 Dy 0.87859 0.24223 0.99950 1.00000
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