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Ce2Sm7Dy2

Alexandria ALEX

Alex-ID: agm005570071 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Sm7Dy2
Alex-ID
agm005570071
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.75
ų
Cell a
6.0534
Å
Cell b
8.0907
Å
Cell c
8.0907
Å
α angle
92.57
°
β angle
74.92
°
γ angle
74.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sm7Dy2
Ce
2.00 · 18.2%
Sm
7.00 · 63.6%
Dy
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2020
eV/atom
Formation energy
0.2009
eV/atom
Corrected total energy
-51.9298
eV
Raw total energy
-51.9298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
24.4012
Total magnetisation
2.1170
μB

Additional Information

Prototype ID

A2B2C7_242_spg12

Decomposition

Sm3Dy5 Ce Sm

Computed at

2023-06-04 03:12:04.434011

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: agm005570071).

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 agm005570071
data_agm005570071
_cell_length_a     6.05341
_cell_length_b     8.09073
_cell_length_c     8.09073
_cell_angle_alpha  92.57267
_cell_angle_beta   74.92497
_cell_angle_gamma  74.92498
_cell_volume       366.75037
_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 0.50000 0.78334 0.21666 1.00000
  Ce2 Ce 0.50000 0.21666 0.78334 1.00000
  Sm1 Sm 0.17837 0.06702 0.58600 1.00000
  Sm2 Sm 0.82163 0.41400 0.93298 1.00000
  Sm3 Sm 0.82163 0.93298 0.41400 1.00000
  Sm4 Sm 0.17837 0.58600 0.06702 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Sm6 Sm 0.80424 0.41083 0.41083 1.00000
  Sm7 Sm 0.19576 0.58917 0.58917 1.00000
  Dy1 Dy 0.58302 0.77392 0.77392 1.00000
  Dy2 Dy 0.41698 0.22608 0.22608 1.00000
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