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Er4Co2Si

Alexandria ALEX

Alex-ID: agm096137047 · Space group: P-1 (#2)

Basic Information

Formula
Er4Co2Si
Alex-ID
agm096137047
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
157.20
ų
Cell a
4.3403
Å
Cell b
4.6227
Å
Cell c
8.0567
Å
α angle
97.81
°
β angle
87.42
°
γ angle
79.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Co2Si
Er
4.00 · 57.1%
Co
2.00 · 28.6%
Si
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2328
eV/atom
Formation energy
-0.1987
eV/atom
Corrected total energy
-39.3129
eV
Raw total energy
-39.3129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0992
eV
DOS at Fermi level
4.1513
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C4_2129_spg5

Decomposition

Er3(CoSi)2 Er5Co2

Computed at

2025-04-11 12:53:01

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: agm096137047).

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 agm096137047
data_agm096137047
_cell_length_a     4.34030
_cell_length_b     4.62272
_cell_length_c     8.05675
_cell_angle_alpha  97.81499
_cell_angle_beta   87.41950
_cell_angle_gamma  79.75766
_cell_volume       157.19944
_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 0.81945 0.43185 0.82275 1.00000
  Er2 Er 0.68596 0.15111 0.36939 1.00000
  Er3 Er 0.31404 0.84889 0.63061 1.00000
  Er4 Er 0.18055 0.56815 0.17725 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
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