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SmDy2CdC

Alexandria ALEX

Alex-ID: agm040657963 · Space group: I4/mcm (#140)

Basic Information

Formula
SmDy2CdC
Alex-ID
agm040657963
Elements
4
Sites
10
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
244.27
ų
Cell a
7.0763
Å
Cell b
7.0763
Å
Cell c
7.0763
Å
α angle
121.58
°
β angle
121.58
°
γ angle
87.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2CdC
Sm
2.00 · 20.0%
Dy
4.00 · 40.0%
Cd
2.00 · 20.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.2796
eV/atom
Corrected total energy
-50.9528
eV
Raw total energy
-50.9528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1592_spg108

Decomposition

Dy2C SmCd

Computed at

2025-01-17 18:44:00

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: agm040657963).

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 agm040657963
data_agm040657963
_cell_length_a     7.07628
_cell_length_b     7.07628
_cell_length_c     7.07628
_cell_angle_alpha  121.58079
_cell_angle_beta   121.58079
_cell_angle_gamma  87.28313
_cell_volume       244.26781
_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
  Sm1 Sm 0.75000 0.75000 0.00000 1.00000
  Sm2 Sm 0.25000 0.25000 0.00000 1.00000
  Dy1 Dy 0.79659 0.29659 0.09318 1.00000
  Dy2 Dy 0.70341 0.79659 0.50000 1.00000
  Dy3 Dy 0.20341 0.70341 0.90682 1.00000
  Dy4 Dy 0.29659 0.20341 0.50000 1.00000
  Cd1 Cd 0.25000 0.75000 0.50000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
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