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Y(CrGe)6

Alexandria ALEX

Alex-ID: agm005263496 · Space group: P6/mmm (#191)

Basic Information

Formula
Y(CrGe)6
Alex-ID
agm005263496
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
187.62
ų
Cell a
5.1069
Å
Cell b
5.1069
Å
Cell c
8.3066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(CrGe)6
Y
1.00 · 7.7%
Cr
6.00 · 46.2%
Ge
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.2059
eV/atom
Corrected total energy
-94.5839
eV
Raw total energy
-94.5839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7574
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB6C6_4_spg191

Decomposition

Y3Ge5 Cr3Ge Ge

Computed at

2023-05-06 12:59:58.616628

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: agm005263496).

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 agm005263496
data_agm005263496
_cell_length_a     5.10691
_cell_length_b     5.10691
_cell_length_c     8.30656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       187.61557
_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 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.25041 1.00000
  Cr2 Cr 0.50000 0.50000 0.25041 1.00000
  Cr3 Cr 0.00000 0.50000 0.25041 1.00000
  Cr4 Cr 0.50000 0.00000 0.74959 1.00000
  Cr5 Cr 0.50000 0.50000 0.74959 1.00000
  Cr6 Cr 0.00000 0.50000 0.74959 1.00000
  Ge1 Ge 0.33333 0.66667 0.00000 1.00000
  Ge2 Ge 0.66667 0.33333 0.00000 1.00000
  Ge3 Ge 0.33333 0.66667 0.50000 1.00000
  Ge4 Ge 0.66667 0.33333 0.50000 1.00000
  Ge5 Ge 0.00000 0.00000 0.34631 1.00000
  Ge6 Ge 0.00000 0.00000 0.65369 1.00000
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