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Y(Sc3Co)2

Alexandria ALEX

Alex-ID: agm005697663 · Space group: Immm (#71)

Basic Information

Formula
Y(Sc3Co)2
Alex-ID
agm005697663
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
389.38
ų
Cell a
7.9742
Å
Cell b
7.9742
Å
Cell c
7.9742
Å
α angle
107.74
°
β angle
107.99
°
γ angle
112.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Sc3Co)2
Y
2.00 · 11.1%
Sc
12.00 · 66.7%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
-0.0850
eV/atom
Corrected total energy
-118.9294
eV
Raw total energy
-118.9294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
25.8439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Sc3Co Y

Computed at

2023-07-09 09:16:30.807023

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: agm005697663).

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 agm005697663
data_agm005697663
_cell_length_a     7.97422
_cell_length_b     7.97422
_cell_length_c     7.97422
_cell_angle_alpha  107.73853
_cell_angle_beta   107.98522
_cell_angle_gamma  112.74029
_cell_volume       389.37956
_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
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.47858 0.28747 0.19111 1.00000
  Sc2 Sc 0.52142 0.71253 0.80889 1.00000
  Sc3 Sc 0.90363 0.71253 0.19111 1.00000
  Sc4 Sc 0.09637 0.28747 0.80889 1.00000
  Sc5 Sc 0.22909 0.76110 0.99019 1.00000
  Sc6 Sc 0.77091 0.23890 0.00981 1.00000
  Sc7 Sc 0.77091 0.76110 0.53202 1.00000
  Sc8 Sc 0.22909 0.23890 0.46798 1.00000
  Sc9 Sc 0.30803 0.99282 0.68478 1.00000
  Sc10 Sc 0.69197 0.00718 0.31522 1.00000
  Sc11 Sc 0.69197 0.37675 0.68478 1.00000
  Sc12 Sc 0.30803 0.62325 0.31522 1.00000
  Co1 Co 0.50000 0.38207 0.88207 1.00000
  Co2 Co 0.50000 0.61793 0.11793 1.00000
  Co3 Co 0.33213 1.00000 0.33213 1.00000
  Co4 Co 0.66787 0.00000 0.66787 1.00000
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