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CaEr2(CoSi)6

Alexandria ALEX

Alex-ID: agm020427564 · Space group: I4/mmm (#139)

Basic Information

Formula
CaEr2(CoSi)6
Alex-ID
agm020427564
Elements
4
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
219.78
ų
Cell a
14.9325
Å
Cell b
14.9325
Å
Cell c
14.9325
Å
α angle
165.11
°
β angle
165.11
°
γ angle
21.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaEr2(CoSi)6
Ca
1.00 · 6.7%
Er
2.00 · 13.3%
Co
6.00 · 40.0%
Si
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.7538
eV/atom
Corrected total energy
-97.7149
eV
Raw total energy
-97.7149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
7.8040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D6_22_spg139

Decomposition

Ca(CoSi)2 Er(CoSi)2

Computed at

2024-10-26 06:22:52.203053

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: agm020427564).

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 agm020427564
data_agm020427564
_cell_length_a     14.93254
_cell_length_b     14.93254
_cell_length_c     14.93254
_cell_angle_alpha  165.11179
_cell_angle_beta   165.11179
_cell_angle_gamma  21.11521
_cell_volume       219.77602
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33193 0.33193 0.00000 1.00000
  Er2 Er 0.66807 0.66807 0.00000 1.00000
  Co1 Co 0.41494 0.91494 0.50000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Co3 Co 0.08506 0.58506 0.50000 1.00000
  Co4 Co 0.91494 0.41494 0.50000 1.00000
  Co5 Co 0.25000 0.75000 0.50000 1.00000
  Co6 Co 0.58506 0.08506 0.50000 1.00000
  Si1 Si 0.45546 0.45546 0.00000 1.00000
  Si2 Si 0.79056 0.79056 0.00000 1.00000
  Si3 Si 0.12515 0.12515 0.00000 1.00000
  Si4 Si 0.87485 0.87485 0.00000 1.00000
  Si5 Si 0.20944 0.20944 0.00000 1.00000
  Si6 Si 0.54454 0.54454 0.00000 1.00000
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