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Y5(MgGe)8

Alexandria ALEX

Alex-ID: agm008221024 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Y5(MgGe)8
Alex-ID
agm008221024
Elements
3
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
469.14
ų
Cell a
8.4232
Å
Cell b
8.4232
Å
Cell c
13.0812
Å
α angle
88.37
°
β angle
91.63
°
γ angle
149.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(MgGe)8
Y
5.00 · 23.8%
Mg
8.00 · 38.1%
Ge
8.00 · 38.1%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.5530
eV/atom
Corrected total energy
-93.6243
eV
Raw total energy
-93.6243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B8C8_1_spg12

Decomposition

Y3Ge4 Y2MgGe2 Mg2Ge

Computed at

2025-03-12 01:31:04

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: agm008221024).

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 agm008221024
data_agm008221024
_cell_length_a     8.42316
_cell_length_b     8.42316
_cell_length_c     13.08122
_cell_angle_alpha  88.36810
_cell_angle_beta   91.63190
_cell_angle_gamma  149.62197
_cell_volume       469.14294
_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 0.10642 0.89358 0.24662 1.00000
  Y2 Y 0.89358 0.10642 0.75338 1.00000
  Y3 Y 0.09162 0.90838 0.93255 1.00000
  Y4 Y 0.90838 0.09162 0.06745 1.00000
  Y5 Y 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.17841 0.82159 0.49995 1.00000
  Mg2 Mg 0.82159 0.17841 0.50005 1.00000
  Mg3 Mg 0.21162 0.78838 0.72653 1.00000
  Mg4 Mg 0.78838 0.21162 0.27347 1.00000
  Mg5 Mg 0.29784 0.70216 0.93312 1.00000
  Mg6 Mg 0.70216 0.29784 0.06688 1.00000
  Mg7 Mg 0.56602 0.43398 0.74762 1.00000
  Mg8 Mg 0.43398 0.56602 0.25238 1.00000
  Ge1 Ge 0.05471 0.94529 0.64300 1.00000
  Ge2 Ge 0.94529 0.05471 0.35700 1.00000
  Ge3 Ge 0.28212 0.71788 0.14069 1.00000
  Ge4 Ge 0.71788 0.28212 0.85931 1.00000
  Ge5 Ge 0.34197 0.65803 0.61404 1.00000
  Ge6 Ge 0.65803 0.34197 0.38596 1.00000
  Ge7 Ge 0.46100 0.53900 0.90951 1.00000
  Ge8 Ge 0.53900 0.46100 0.09049 1.00000
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