Navigation

HEAS Data Platform · Materials Science Database

CePm2(Sm2Dy)2

Alexandria ALEX

Alex-ID: agm033658716 · Space group: C2/m (#12)

Basic Information

Formula
CePm2(Sm2Dy)2
Alex-ID
agm033658716
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.05
ų
Cell a
9.6216
Å
Cell b
9.6216
Å
Cell c
9.6581
Å
α angle
64.75
°
β angle
115.25
°
γ angle
158.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm2(Sm2Dy)2
Ce
1.00 · 11.1%
Pm
2.00 · 22.2%
Sm
4.00 · 44.4%
Dy
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
0.0264
eV/atom
Corrected total energy
-43.2992
eV
Raw total energy
-43.2992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
14.1771
Total magnetisation
0.8385
μB

Additional Information

Prototype ID

AB2C2D4_27_spg8

Decomposition

Pm3Sm2Dy PmSm3Dy4 Ce Sm

Computed at

2025-03-18 10:42:07

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: agm033658716).

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 agm033658716
data_agm033658716
_cell_length_a     9.62163
_cell_length_b     9.62163
_cell_length_c     9.65806
_cell_angle_alpha  64.74677
_cell_angle_beta   115.25323
_cell_angle_gamma  158.27872
_cell_volume       298.04813
_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
  Pm1 Pm 0.33454 0.66546 0.99971 1.00000
  Pm2 Pm 0.66546 0.33454 0.00029 1.00000
  Sm1 Sm 0.81559 0.18441 0.66767 1.00000
  Sm2 Sm 0.18441 0.81559 0.33233 1.00000
  Sm3 Sm 0.51754 0.48246 0.33142 1.00000
  Sm4 Sm 0.48246 0.51754 0.66858 1.00000
  Dy1 Dy 0.85176 0.14824 0.33336 1.00000
  Dy2 Dy 0.14824 0.85176 0.66664 1.00000
Get direct link