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Zr3Co6Si5

Alexandria ALEX

Alex-ID: agm005703579 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Zr3Co6Si5
Alex-ID
agm005703579
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
375.51
ų
Cell a
3.7924
Å
Cell b
8.5378
Å
Cell c
11.5973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Co6Si5
Zr
6.00 · 21.4%
Co
12.00 · 42.9%
Si
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.7507
eV/atom
Corrected total energy
-212.0226
eV
Raw total energy
-212.0226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0467
eV
DOS at Fermi level
18.7929
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

Zr4Co13Si9 Zr(CoSi)2 ZrCoSi

Computed at

2023-06-30 13:28:16.322609

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: agm005703579).

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 agm005703579
data_agm005703579
_cell_length_a     3.79244
_cell_length_b     8.53780
_cell_length_c     11.59732
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       375.51086
_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
  Zr1 Zr 0.00000 0.24296 0.69232 1.00000
  Zr2 Zr 0.50000 0.75704 0.19232 1.00000
  Zr3 Zr 0.50000 0.75704 0.80768 1.00000
  Zr4 Zr 0.00000 0.25288 0.00000 1.00000
  Zr5 Zr 0.50000 0.74712 0.50000 1.00000
  Zr6 Zr 0.00000 0.24296 0.30768 1.00000
  Co1 Co 0.00000 0.98805 0.83855 1.00000
  Co2 Co 0.50000 0.01195 0.66145 1.00000
  Co3 Co 0.50000 0.41326 0.81488 1.00000
  Co4 Co 0.50000 0.59674 0.00000 1.00000
  Co5 Co 0.00000 0.40326 0.50000 1.00000
  Co6 Co 0.00000 0.58674 0.68512 1.00000
  Co7 Co 0.00000 0.58674 0.31488 1.00000
  Co8 Co 0.50000 0.97131 0.00000 1.00000
  Co9 Co 0.00000 0.98805 0.16145 1.00000
  Co10 Co 0.50000 0.41326 0.18512 1.00000
  Co11 Co 0.00000 0.02869 0.50000 1.00000
  Co12 Co 0.50000 0.01195 0.33855 1.00000
  Si1 Si 0.00000 0.53102 0.87968 1.00000
  Si2 Si 0.00000 0.86014 0.65560 1.00000
  Si3 Si 0.00000 0.80811 0.00000 1.00000
  Si4 Si 0.50000 0.46898 0.62032 1.00000
  Si5 Si 0.50000 0.19189 0.50000 1.00000
  Si6 Si 0.00000 0.53102 0.12032 1.00000
  Si7 Si 0.50000 0.46898 0.37968 1.00000
  Si8 Si 0.00000 0.86014 0.34440 1.00000
  Si9 Si 0.50000 0.13986 0.84440 1.00000
  Si10 Si 0.50000 0.13986 0.15560 1.00000
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