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CeSm2DyY

Alexandria ALEX

Alex-ID: agm004994331 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
CeSm2DyY
Alex-ID
agm004994331
Elements
4
Sites
10
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
331.76
ų
Cell a
6.9598
Å
Cell b
7.9330
Å
Cell c
6.0087
Å
α angle
89.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm2DyY
Ce
2.00 · 20.0%
Sm
4.00 · 40.0%
Dy
2.00 · 20.0%
Y
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3004
eV/atom
Formation energy
0.2967
eV/atom
Corrected total energy
-49.9289
eV
Raw total energy
-49.9289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
20.5633
Total magnetisation
3.1392
μB

Additional Information

Prototype ID

ABCD2_1704_spg51

Decomposition

Sm3(DyY2)2 Sm4DyY SmDy5 Ce

Computed at

2022-08-06 00:53:37.190605

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: agm004994331).

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 agm004994331
data_agm004994331
_cell_length_a     6.95984
_cell_length_b     7.93297
_cell_length_c     6.00874
_cell_angle_alpha  89.94029
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       331.75576
_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
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.68960 0.70221 0.74947 1.00000
  Sm2 Sm 0.68960 0.29779 0.75053 1.00000
  Sm3 Sm 0.31040 0.70221 0.24947 1.00000
  Sm4 Sm 0.31040 0.29779 0.25053 1.00000
  Dy1 Dy 0.15814 0.50000 0.75000 1.00000
  Dy2 Dy 0.84186 0.50000 0.25000 1.00000
  Y1 Y 0.59704 0.00000 0.25000 1.00000
  Y2 Y 0.40296 0.00000 0.75000 1.00000
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