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Er2(Co3Si2)3

Alexandria ALEX

Alex-ID: agm005654490 · Space group: P6/mmm (#191)

Basic Information

Formula
Er2(Co3Si2)3
Alex-ID
agm005654490
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
239.98
ų
Cell a
5.1529
Å
Cell b
5.1529
Å
Cell c
10.4363
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2(Co3Si2)3
Er
2.00 · 11.8%
Co
9.00 · 52.9%
Si
6.00 · 35.3%

Energy & Stability

Energy above hull
0.2095
eV/atom
Formation energy
-0.4607
eV/atom
Corrected total energy
-113.6095
eV
Raw total energy
-113.6095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5420
Total magnetisation
0.1083
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

Er(Co3Si2)2 ErCo3Si2

Computed at

2023-06-18 20:14:03.185670

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: agm005654490).

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 agm005654490
data_agm005654490
_cell_length_a     5.15292
_cell_length_b     5.15292
_cell_length_c     10.43628
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       239.98406
_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 0.00000 0.00000 0.68764 1.00000
  Er2 Er 0.00000 0.00000 0.31236 1.00000
  Co1 Co 0.50000 0.00000 0.83248 1.00000
  Co2 Co 0.00000 0.50000 0.83248 1.00000
  Co3 Co 0.50000 0.50000 0.83248 1.00000
  Co4 Co 0.50000 0.00000 0.16752 1.00000
  Co5 Co 0.00000 0.50000 0.16752 1.00000
  Co6 Co 0.50000 0.50000 0.16752 1.00000
  Co7 Co 0.50000 0.00000 0.50000 1.00000
  Co8 Co 0.00000 0.50000 0.50000 1.00000
  Co9 Co 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.33333 0.66667 0.00000 1.00000
  Si2 Si 0.66667 0.33333 0.00000 1.00000
  Si3 Si 0.33333 0.66667 0.66557 1.00000
  Si4 Si 0.66667 0.33333 0.66557 1.00000
  Si5 Si 0.66667 0.33333 0.33443 1.00000
  Si6 Si 0.33333 0.66667 0.33443 1.00000
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