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Er6ScCo2

Alexandria ALEX

Alex-ID: agm005808518 · Space group: Immm (#71)

Basic Information

Formula
Er6ScCo2
Alex-ID
agm005808518
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
445.49
ų
Cell a
8.3390
Å
Cell b
8.3390
Å
Cell c
8.3390
Å
α angle
106.68
°
β angle
111.80
°
γ angle
109.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6ScCo2
Er
12.00 · 66.7%
Sc
2.00 · 11.1%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.1085
eV/atom
Corrected total energy
-97.8657
eV
Raw total energy
-97.8657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.0096
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Er3Co Sc3Co Er

Computed at

2023-07-09 12:24:04.598547

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: agm005808518).

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 agm005808518
data_agm005808518
_cell_length_a     8.33904
_cell_length_b     8.33904
_cell_length_c     8.33904
_cell_angle_alpha  106.68137
_cell_angle_beta   111.80142
_cell_angle_gamma  109.97196
_cell_volume       445.49421
_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
  Er1 Er 0.53171 0.81564 0.71607 1.00000
  Er2 Er 0.46829 0.18436 0.28393 1.00000
  Er3 Er 0.09957 0.81564 0.28393 1.00000
  Er4 Er 0.90043 0.18436 0.71607 1.00000
  Er5 Er 0.79398 0.03780 0.24383 1.00000
  Er6 Er 0.20602 0.96220 0.75617 1.00000
  Er7 Er 0.20602 0.44985 0.24383 1.00000
  Er8 Er 0.79398 0.55015 0.75617 1.00000
  Er9 Er 0.68517 0.31934 0.00451 1.00000
  Er10 Er 0.31483 0.68066 0.99549 1.00000
  Er11 Er 0.31483 0.31934 0.63417 1.00000
  Er12 Er 0.68517 0.68066 0.36583 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.11367 0.61367 1.00000
  Co2 Co 0.50000 0.88633 0.38633 1.00000
  Co3 Co 0.69919 0.69919 0.00000 1.00000
  Co4 Co 0.30081 0.30081 1.00000 1.00000
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