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HEAS Data Platform · Materials Science Database

Zr4Co4Si7

Alexandria ALEX

Alex-ID: agm003239272 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Zr4Co4Si7
Alex-ID
agm003239272
Elements
3
Sites
30
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
426.26
ų
Cell a
9.5082
Å
Cell b
9.5082
Å
Cell c
9.5082
Å
α angle
94.09
°
β angle
94.09
°
γ angle
149.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Co4Si7
Zr
8.00 · 26.7%
Co
8.00 · 26.7%
Si
14.00 · 46.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8175
eV/atom
Corrected total energy
-225.8218
eV
Raw total energy
-225.8218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.3818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C7_0_spg139

Decomposition

Zr4Co4Si7

Computed at

2021-12-16 08:16:33.359517

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: agm003239272).

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 agm003239272
data_agm003239272
_cell_length_a     9.50819
_cell_length_b     9.50819
_cell_length_c     9.50819
_cell_angle_alpha  94.08715
_cell_angle_beta   94.08715
_cell_angle_gamma  149.03175
_cell_volume       426.26171
_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 0.13778 0.13778 0.27556 1.00000
  Zr2 Zr 0.86222 0.86222 0.72444 1.00000
  Zr3 Zr 0.86222 0.13778 0.00000 1.00000
  Zr4 Zr 0.13778 0.86222 0.00000 1.00000
  Zr5 Zr 0.50000 0.30276 0.80276 1.00000
  Zr6 Zr 0.50000 0.69724 0.19724 1.00000
  Zr7 Zr 0.69724 0.50000 0.19724 1.00000
  Zr8 Zr 0.30276 0.50000 0.80276 1.00000
  Co1 Co 0.39741 0.89741 0.79483 1.00000
  Co2 Co 0.10259 0.60259 0.20517 1.00000
  Co3 Co 0.10259 0.89741 0.50000 1.00000
  Co4 Co 0.39741 0.60259 0.50000 1.00000
  Co5 Co 0.60259 0.39741 0.50000 1.00000
  Co6 Co 0.89741 0.10259 0.50000 1.00000
  Co7 Co 0.89741 0.39741 0.79483 1.00000
  Co8 Co 0.60259 0.10259 0.20517 1.00000
  Si1 Si 0.50000 0.09176 0.59176 1.00000
  Si2 Si 0.50000 0.90824 0.40824 1.00000
  Si3 Si 0.90824 0.50000 0.40824 1.00000
  Si4 Si 0.09176 0.50000 0.59176 1.00000
  Si5 Si 0.74919 0.74919 0.00000 1.00000
  Si6 Si 0.25081 0.25081 0.00000 1.00000
  Si7 Si 0.28868 0.28868 0.57736 1.00000
  Si8 Si 0.71132 0.71132 0.42264 1.00000
  Si9 Si 0.71132 0.28868 0.00000 1.00000
  Si10 Si 0.28868 0.71132 0.00000 1.00000
  Si11 Si 0.00000 0.30304 0.30304 1.00000
  Si12 Si 0.00000 0.69696 0.69696 1.00000
  Si13 Si 0.69696 0.00000 0.69696 1.00000
  Si14 Si 0.30304 0.00000 0.30304 1.00000
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