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DySc2Co3

Alexandria ALEX

Alex-ID: agm034946094 · Space group: Immm (#71)

Basic Information

Formula
DySc2Co3
Alex-ID
agm034946094
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
195.57
ų
Cell a
7.8218
Å
Cell b
7.8218
Å
Cell c
7.8218
Å
α angle
146.46
°
β angle
131.71
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DySc2Co3
Dy
2.00 · 16.7%
Sc
4.00 · 33.3%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.2492
eV/atom
Corrected total energy
-80.2662
eV
Raw total energy
-80.2662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
7.2591
Total magnetisation
1.1576
μB

Additional Information

Prototype ID

AB2C3_2131_spg8

Decomposition

Dy5Co2 ScCo2 ScCo

Computed at

2025-04-14 07:01:48

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: agm034946094).

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 agm034946094
data_agm034946094
_cell_length_a     7.82184
_cell_length_b     7.82184
_cell_length_c     7.82184
_cell_angle_alpha  146.46269
_cell_angle_beta   131.70625
_cell_angle_gamma  60.07684
_cell_volume       195.57466
_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 0.66757 0.16757 0.50000 1.00000
  Dy2 Dy 0.33243 0.83243 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Sc3 Sc 0.83770 0.83770 0.00000 1.00000
  Sc4 Sc 0.16230 0.16230 0.00000 1.00000
  Co1 Co 0.24108 0.00000 0.24108 1.00000
  Co2 Co 0.75892 0.00000 0.75892 1.00000
  Co3 Co 0.59266 0.33743 0.25524 1.00000
  Co4 Co 0.91781 0.66257 0.25524 1.00000
  Co5 Co 0.08219 0.33743 0.74476 1.00000
  Co6 Co 0.40734 0.66257 0.74476 1.00000
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