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GdCo9Si4

Alexandria ALEX

Alex-ID: agm005259599 · Space group: I4/mcm (#140)

Basic Information

Formula
GdCo9Si4
Alex-ID
agm005259599
Elements
3
Sites
28
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
362.38
ų
Cell a
8.1167
Å
Cell b
8.1167
Å
Cell c
8.1167
Å
α angle
122.55
°
β angle
122.55
°
γ angle
85.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdCo9Si4
Gd
2.00 · 7.1%
Co
18.00 · 64.3%
Si
8.00 · 28.6%

Energy & Stability

Energy above hull
0.2835
eV/atom
Formation energy
-0.1949
eV/atom
Corrected total energy
-205.2311
eV
Raw total energy
-205.2311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
26.2307
Total magnetisation
5.3002
μB

Additional Information

Prototype ID

AB4C9_27_spg140

Decomposition

GdCo3Si2 Co2Si Co

Computed at

2023-05-12 06:25:01.685482

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: agm005259599).

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 agm005259599
data_agm005259599
_cell_length_a     8.11669
_cell_length_b     8.11669
_cell_length_c     8.11669
_cell_angle_alpha  122.55145
_cell_angle_beta   122.55145
_cell_angle_gamma  85.63480
_cell_volume       362.38477
_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
  Gd1 Gd 0.75000 0.75000 0.00000 1.00000
  Gd2 Gd 0.25000 0.25000 0.00000 1.00000
  Co1 Co 0.52219 0.77240 0.29459 1.00000
  Co2 Co 0.77240 0.47781 0.25021 1.00000
  Co3 Co 0.70448 0.20448 0.26775 1.00000
  Co4 Co 0.22760 0.52219 0.74979 1.00000
  Co5 Co 0.06328 0.56328 0.26775 1.00000
  Co6 Co 0.79552 0.06328 0.50000 1.00000
  Co7 Co 0.47781 0.22760 0.70541 1.00000
  Co8 Co 0.97781 0.27240 0.25021 1.00000
  Co9 Co 0.56328 0.29552 0.50000 1.00000
  Co10 Co 0.29552 0.79552 0.73225 1.00000
  Co11 Co 0.20448 0.93672 0.50000 1.00000
  Co12 Co 0.43672 0.70448 0.50000 1.00000
  Co13 Co 0.93672 0.43672 0.73225 1.00000
  Co14 Co 0.27240 0.02219 0.29459 1.00000
  Co15 Co 0.72760 0.97781 0.70541 1.00000
  Co16 Co 0.02219 0.72760 0.74979 1.00000
  Co17 Co 0.00000 0.00000 0.00000 1.00000
  Co18 Co 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.54712 0.04712 0.86575 1.00000
  Si2 Si 0.45288 0.95288 0.13425 1.00000
  Si3 Si 0.68138 0.54712 0.50000 1.00000
  Si4 Si 0.04712 0.18138 0.50000 1.00000
  Si5 Si 0.31862 0.45288 0.50000 1.00000
  Si6 Si 0.18138 0.68138 0.13425 1.00000
  Si7 Si 0.95288 0.81862 0.50000 1.00000
  Si8 Si 0.81862 0.31862 0.86575 1.00000
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