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SmDyCo4(B2C)2

Alexandria ALEX

Alex-ID: agm010270366 · Space group: P4/mmm (#123)

Basic Information

Formula
SmDyCo4(B2C)2
Alex-ID
agm010270366
Elements
5
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
131.00
ų
Cell a
3.5791
Å
Cell b
3.5791
Å
Cell c
10.2263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDyCo4(B2C)2
Sm
1.00 · 8.3%
Dy
1.00 · 8.3%
Co
4.00 · 33.3%
B
4.00 · 33.3%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-0.4129
eV/atom
Corrected total energy
-87.9349
eV
Raw total energy
-87.9348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7847
Total magnetisation
0.3811
μB

Additional Information

Prototype ID

ABC2D4E4_14_spg123

Decomposition

Dy(CoB)4 Dy(CoB)2 SmCoC2 Sm(BC)2

Computed at

2024-07-20 07:59:25.456021

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: agm010270366).

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 agm010270366
data_agm010270366
_cell_length_a     3.57911
_cell_length_b     3.57911
_cell_length_c     10.22633
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.99973
_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 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.24885 1.00000
  Co2 Co 0.50000 0.00000 0.75115 1.00000
  Co3 Co 0.50000 0.00000 0.24885 1.00000
  Co4 Co 0.00000 0.50000 0.75115 1.00000
  B1 B 0.50000 0.50000 0.35221 1.00000
  B2 B 0.00000 0.00000 0.85279 1.00000
  B3 B 0.00000 0.00000 0.14721 1.00000
  B4 B 0.50000 0.50000 0.64779 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.50000 1.00000
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