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Y4Ga5Ge2

Alexandria ALEX

Alex-ID: agm005657188 · Space group: P2/m (#10)

Basic Information

Formula
Y4Ga5Ge2
Alex-ID
agm005657188
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
240.20
ų
Cell a
4.2838
Å
Cell b
7.0146
Å
Cell c
7.9956
Å
α angle
91.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Ga5Ge2
Y
4.00 · 36.4%
Ga
5.00 · 45.5%
Ge
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-0.6487
eV/atom
Corrected total energy
-57.3694
eV
Raw total energy
-57.3694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_206_spg10

Decomposition

YGa2 Y12Ga9Ge11 YGe

Computed at

2023-06-21 14:22:26.511929

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: agm005657188).

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 agm005657188
data_agm005657188
_cell_length_a     4.28378
_cell_length_b     7.01456
_cell_length_c     7.99562
_cell_angle_alpha  91.27170
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.20002
_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 0.50000 0.75613 0.60759 1.00000
  Y2 Y 0.50000 0.22342 0.86688 1.00000
  Y3 Y 0.50000 0.24387 0.39241 1.00000
  Y4 Y 0.50000 0.77658 0.13312 1.00000
  Ga1 Ga 0.00000 0.54292 0.33810 1.00000
  Ga2 Ga 0.00000 0.13112 0.11917 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.00000 0.86888 0.88083 1.00000
  Ga5 Ga 0.00000 0.45708 0.66190 1.00000
  Ge1 Ge 0.00000 0.08825 0.63463 1.00000
  Ge2 Ge 0.00000 0.91175 0.36537 1.00000
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