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Y2Ga2Co5Ge

Alexandria ALEX

Alex-ID: agm005129727 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Y2Ga2Co5Ge
Alex-ID
agm005129727
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
297.86
ų
Cell a
3.3183
Å
Cell b
9.4744
Å
Cell c
9.4744
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ga2Co5Ge
Y
4.00 · 20.0%
Ga
4.00 · 20.0%
Co
10.00 · 50.0%
Ge
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1993
eV/atom
Formation energy
-0.2167
eV/atom
Corrected total energy
-122.7756
eV
Raw total energy
-122.7756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.0382
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

YGa2Co YCoGe Co

Computed at

2022-07-14 17:29:05.193190

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: agm005129727).

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 agm005129727
data_agm005129727
_cell_length_a     3.31828
_cell_length_b     9.47436
_cell_length_c     9.47436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.86080
_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
  Y1 Y 0.00000 0.67407 0.17407 1.00000
  Y2 Y 0.00000 0.32593 0.82593 1.00000
  Y3 Y 0.00000 0.17407 0.32593 1.00000
  Y4 Y 0.00000 0.82593 0.67407 1.00000
  Ga1 Ga 0.00000 0.12386 0.62386 1.00000
  Ga2 Ga 0.00000 0.87614 0.37614 1.00000
  Ga3 Ga 0.00000 0.62386 0.87614 1.00000
  Ga4 Ga 0.00000 0.37614 0.12386 1.00000
  Co1 Co 0.50000 0.19860 0.06104 1.00000
  Co2 Co 0.50000 0.80140 0.93896 1.00000
  Co3 Co 0.50000 0.06104 0.80140 1.00000
  Co4 Co 0.50000 0.69860 0.43896 1.00000
  Co5 Co 0.50000 0.93896 0.19860 1.00000
  Co6 Co 0.50000 0.30140 0.56104 1.00000
  Co7 Co 0.50000 0.56104 0.69860 1.00000
  Co8 Co 0.50000 0.43896 0.30140 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.50000 1.00000
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