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DySc5Co2

Alexandria ALEX

Alex-ID: agm006018147 · Space group: Cmcm (#63)

Basic Information

Formula
DySc5Co2
Alex-ID
agm006018147
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
343.32
ų
Cell a
3.5004
Å
Cell b
6.1253
Å
Cell c
16.7092
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DySc5Co2
Dy
2.00 · 12.5%
Sc
10.00 · 62.5%
Co
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-0.1124
eV/atom
Corrected total energy
-102.8165
eV
Raw total energy
-102.8165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
19.0062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_488_spg63

Decomposition

Dy3Co Sc3Co

Computed at

2023-09-04 06:22:58

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: agm006018147).

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 agm006018147
data_agm006018147
_cell_length_a     3.50038
_cell_length_b     6.12526
_cell_length_c     16.70915
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.60270
_cell_volume       343.32036
_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
  Dy1 Dy 0.64415 0.28830 0.75000 1.00000
  Dy2 Dy 0.35585 0.71170 0.25000 1.00000
  Sc1 Sc 0.93218 0.86436 0.89822 1.00000
  Sc2 Sc 0.93218 0.86436 0.60178 1.00000
  Sc3 Sc 0.34420 0.68840 0.45381 1.00000
  Sc4 Sc 0.34420 0.68840 0.04619 1.00000
  Sc5 Sc 0.62375 0.24750 0.25000 1.00000
  Sc6 Sc 0.37625 0.75250 0.75000 1.00000
  Sc7 Sc 0.65580 0.31160 0.54619 1.00000
  Sc8 Sc 0.65580 0.31160 0.95381 1.00000
  Sc9 Sc 0.06782 0.13564 0.10178 1.00000
  Sc10 Sc 0.06782 0.13564 0.39822 1.00000
  Co1 Co 0.73379 0.46758 0.37726 1.00000
  Co2 Co 0.73379 0.46758 0.12274 1.00000
  Co3 Co 0.26621 0.53242 0.62274 1.00000
  Co4 Co 0.26621 0.53242 0.87726 1.00000
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