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Sm3DyC5

Alexandria ALEX

Alex-ID: agm072199855 · Space group: Pm (#6)

Basic Information

Formula
Sm3DyC5
Alex-ID
agm072199855
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
165.07
ų
Cell a
5.2174
Å
Cell b
3.8590
Å
Cell c
8.2006
Å
α angle
88.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3DyC5
Sm
3.00 · 33.3%
Dy
1.00 · 11.1%
C
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1420
eV/atom
Formation energy
-0.1126
eV/atom
Corrected total energy
-65.9074
eV
Raw total energy
-65.9074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0595
eV
DOS at Fermi level
2.9341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1595_spg6

Decomposition

Sm4C5 Dy4C5

Computed at

2024-09-23 20:08:41.133278

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: agm072199855).

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 agm072199855
data_agm072199855
_cell_length_a     5.21743
_cell_length_b     3.85898
_cell_length_c     8.20060
_cell_angle_alpha  88.65507
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.06514
_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 0.50000 0.75023 0.37272 1.00000
  Sm2 Sm 0.00000 0.16867 0.63486 1.00000
  Sm3 Sm 0.50000 0.57053 0.86682 1.00000
  Dy1 Dy 0.00000 0.09947 0.06700 1.00000
  C1 C 0.00000 0.58524 0.87336 1.00000
  C2 C 0.50000 0.03977 0.67709 1.00000
  C3 C 0.00000 0.73073 0.40948 1.00000
  C4 C 0.00000 0.53136 0.28431 1.00000
  C5 C 0.50000 0.27887 0.56168 1.00000
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