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CeSm2Dy4Pd

Alexandria ALEX

Alex-ID: agm012833211 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeSm2Dy4Pd
Alex-ID
agm012833211
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
229.94
ų
Cell a
5.3032
Å
Cell b
5.3032
Å
Cell c
8.1760
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm2Dy4Pd
Ce
1.00 · 12.5%
Sm
2.00 · 25.0%
Dy
4.00 · 50.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2101
eV/atom
Formation energy
-0.0269
eV/atom
Corrected total energy
-39.2040
eV
Raw total energy
-39.2040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2726
Total magnetisation
2.1334
μB

Additional Information

Prototype ID

ABC2D4_262_spg65

Decomposition

Sm3Dy5 Dy3Pd Ce Sm

Computed at

2024-06-01 05:08:53.454459

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: agm012833211).

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 agm012833211
data_agm012833211
_cell_length_a     5.30318
_cell_length_b     5.30318
_cell_length_c     8.17598
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.93877
_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 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.71026 1.00000
  Dy2 Dy 0.00000 0.50000 0.28974 1.00000
  Dy3 Dy 0.50000 0.00000 0.71026 1.00000
  Dy4 Dy 0.50000 0.00000 0.28974 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
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