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YGe2

Alexandria ALEX

Alex-ID: agm005541865 · Space group: Cm (#8)

Basic Information

Formula
YGe2
Alex-ID
agm005541865
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
131.13
ų
Cell a
4.0546
Å
Cell b
5.7703
Å
Cell c
6.0020
Å
α angle
93.87
°
β angle
90.00
°
γ angle
110.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YGe2
Y
2.00 · 33.3%
Ge
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-0.5714
eV/atom
Corrected total energy
-34.8239
eV
Raw total energy
-34.8238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2571
eV
DOS at Fermi level
1.4552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2461_spg8

Decomposition

Y3Ge5 Ge

Computed at

2023-05-28 11:55:14.000833

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: agm005541865).

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 agm005541865
data_agm005541865
_cell_length_a     4.05461
_cell_length_b     5.77032
_cell_length_c     6.00201
_cell_angle_alpha  93.86588
_cell_angle_beta   90.00000
_cell_angle_gamma  110.56889
_cell_volume       131.13222
_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 0.00778 0.01556 0.04388 1.00000
  Y2 Y 0.70510 0.41020 0.56766 1.00000
  Ge1 Ge 0.33728 0.67457 0.24565 1.00000
  Ge2 Ge 0.39600 0.79200 0.71172 1.00000
  Ge3 Ge 0.00628 0.01256 0.53739 1.00000
  Ge4 Ge 0.71422 0.42845 0.06036 1.00000
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