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CeSm5Dy

Alexandria ALEX

Alex-ID: agm005807778 · Space group: P2/m (#10)

Basic Information

Formula
CeSm5Dy
Alex-ID
agm005807778
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
232.88
ų
Cell a
7.8623
Å
Cell b
10.5309
Å
Cell c
9.5060
Å
α angle
45.18
°
β angle
34.38
°
γ angle
31.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm5Dy
Ce
1.00 · 14.3%
Sm
5.00 · 71.4%
Dy
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2828
eV/atom
Formation energy
0.2819
eV/atom
Corrected total energy
-32.1818
eV
Raw total energy
-32.1818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
14.4959
Total magnetisation
0.4391
μB

Additional Information

Prototype ID

ABC5_833_spg10

Decomposition

Sm3Dy5 Ce Sm

Computed at

2023-07-14 01:45:49.157044

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: agm005807778).

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 agm005807778
data_agm005807778
_cell_length_a     7.86231
_cell_length_b     10.53089
_cell_length_c     9.50601
_cell_angle_alpha  45.18400
_cell_angle_beta   34.37663
_cell_angle_gamma  31.60407
_cell_volume       232.88346
_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 1.00000 0.00000 1.00000
  Sm1 Sm 0.68020 0.53514 0.99741 1.00000
  Sm2 Sm 0.53105 0.14774 0.49921 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Sm4 Sm 0.46895 0.85226 0.50079 1.00000
  Sm5 Sm 0.31980 0.46486 0.00259 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
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