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Sm2Dy4C

Alexandria ALEX

Alex-ID: agm006022366 · Space group: R-3m (#166)

Basic Information

Formula
Sm2Dy4C
Alex-ID
agm006022366
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
200.57
ų
Cell a
3.5858
Å
Cell b
3.5858
Å
Cell c
18.1305
Å
α angle
84.32
°
β angle
84.32
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy4C
C
1.00 · 14.3%
Sm
2.00 · 28.6%
Dy
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.1062
eV/atom
Corrected total energy
-37.8293
eV
Raw total energy
-37.8293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0414
eV
DOS at Fermi level
6.8859
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_2668_spg166

Decomposition

Sm3Dy5 Dy2C Sm

Computed at

2023-09-05 18:11:57

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: agm006022366).

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 agm006022366
data_agm006022366
_cell_length_a     3.58578
_cell_length_b     3.58578
_cell_length_c     18.13049
_cell_angle_alpha  84.32486
_cell_angle_beta   84.32486
_cell_angle_gamma  60.00001
_cell_volume       200.56665
_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
  C1 C 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.24547 0.24547 0.26360 1.00000
  Sm2 Sm 0.75453 0.75453 0.73640 1.00000
  Dy1 Dy 0.14013 0.14013 0.57962 1.00000
  Dy2 Dy 0.85987 0.85987 0.42038 1.00000
  Dy3 Dy 0.35837 0.35837 0.92489 1.00000
  Dy4 Dy 0.64163 0.64163 0.07511 1.00000
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