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SmDy3C2

Alexandria ALEX

Alex-ID: agm005692098 · Space group: R-3m (#166)

Basic Information

Formula
SmDy3C2
Alex-ID
agm005692098
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
281.28
ų
Cell a
13.1408
Å
Cell b
13.1408
Å
Cell c
7.4989
Å
α angle
28.78
°
β angle
28.78
°
γ angle
31.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy3C2
Sm
2.00 · 16.7%
Dy
6.00 · 50.0%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.2444
eV/atom
Corrected total energy
-76.8980
eV
Raw total energy
-76.8980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.1735
Total magnetisation
1.4506
μB

Additional Information

Prototype ID

AB2C3_2203_spg166

Decomposition

Dy2C Sm2C

Computed at

2023-08-29 13:52:54.590281

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: agm005692098).

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 agm005692098
data_agm005692098
_cell_length_a     13.14077
_cell_length_b     13.14081
_cell_length_c     7.49888
_cell_angle_alpha  28.78223
_cell_angle_beta   28.78212
_cell_angle_gamma  31.88068
_cell_volume       281.28329
_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 0.24315 0.24315 0.25687 1.00000
  Sm2 Sm 0.75685 0.75685 0.74313 1.00000
  Dy1 Dy 0.26129 0.76345 0.73649 1.00000
  Dy2 Dy 0.76345 0.26130 0.73649 1.00000
  Dy3 Dy 0.26129 0.26130 0.74083 1.00000
  Dy4 Dy 0.23655 0.73870 0.26351 1.00000
  Dy5 Dy 0.73871 0.23655 0.26351 1.00000
  Dy6 Dy 0.73871 0.73870 0.25917 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  C3 C 0.50000 0.50000 0.00000 1.00000
  C4 C 0.00000 0.50000 0.00000 1.00000
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