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Y10Ga4Ge11

Alexandria ALEX

Alex-ID: agm008203370 · Space group: C2/m (#12)

Basic Information

Formula
Y10Ga4Ge11
Alex-ID
agm008203370
Elements
3
Sites
25
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
545.94
ų
Cell a
5.6811
Å
Cell b
5.6811
Å
Cell c
25.3783
Å
α angle
83.83
°
β angle
96.17
°
γ angle
137.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y10Ga4Ge11
Y
10.00 · 40.0%
Ga
4.00 · 16.0%
Ge
11.00 · 44.0%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.7470
eV/atom
Corrected total energy
-146.2145
eV
Raw total energy
-146.2145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
14.6031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B10C11_0_spg12

Decomposition

Y12Ga9Ge11 Y3Ge4 YGe

Computed at

2025-01-22 13:56:06

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: agm008203370).

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 agm008203370
data_agm008203370
_cell_length_a     5.68107
_cell_length_b     5.68107
_cell_length_c     25.37834
_cell_angle_alpha  83.82977
_cell_angle_beta   96.17023
_cell_angle_gamma  137.85554
_cell_volume       545.94273
_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 0.34285 0.65715 0.55562 1.00000
  Y2 Y 0.13134 0.86866 0.95649 1.00000
  Y3 Y 0.73663 0.26337 0.75696 1.00000
  Y4 Y 0.91860 0.08140 0.35561 1.00000
  Y5 Y 0.52628 0.47372 0.15617 1.00000
  Y6 Y 0.08140 0.91860 0.64439 1.00000
  Y7 Y 0.86866 0.13134 0.04351 1.00000
  Y8 Y 0.47372 0.52628 0.84383 1.00000
  Y9 Y 0.65715 0.34285 0.44438 1.00000
  Y10 Y 0.26337 0.73663 0.24304 1.00000
  Ga1 Ga 0.59157 0.40843 0.29816 1.00000
  Ga2 Ga 0.19657 0.80343 0.09998 1.00000
  Ga3 Ga 0.80343 0.19657 0.90002 1.00000
  Ga4 Ga 0.40843 0.59157 0.70184 1.00000
  Ge1 Ge 0.62960 0.37040 0.56088 1.00000
  Ge2 Ge 0.41706 0.58294 0.95838 1.00000
  Ge3 Ge 0.02414 0.97586 0.75909 1.00000
  Ge4 Ge 0.20244 0.79756 0.35683 1.00000
  Ge5 Ge 0.81155 0.18845 0.15752 1.00000
  Ge6 Ge 0.79756 0.20244 0.64317 1.00000
  Ge7 Ge 0.58294 0.41706 0.04162 1.00000
  Ge8 Ge 0.18845 0.81155 0.84248 1.00000
  Ge9 Ge 0.37040 0.62960 0.43912 1.00000
  Ge10 Ge 0.97586 0.02414 0.24091 1.00000
  Ge11 Ge 0.00000 0.00000 0.50000 1.00000
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