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Y7Mg3Ge8

Alexandria ALEX

Alex-ID: agm003243765 · Space group: P2_1 (#4)

Basic Information

Formula
Y7Mg3Ge8
Alex-ID
agm003243765
Elements
3
Sites
36
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
809.21
ų
Cell a
7.1424
Å
Cell b
7.7867
Å
Cell c
14.5499
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7Mg3Ge8
Y
14.00 · 38.9%
Mg
6.00 · 16.7%
Ge
16.00 · 44.4%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.7604
eV/atom
Corrected total energy
-201.3025
eV
Raw total energy
-201.3025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
16.1442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7C8_0_spg4

Decomposition

Y3Ge4 Y2MgGe2 Mg2Ge

Computed at

2021-12-28 05:18:48.847166

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: agm003243765).

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 agm003243765
data_agm003243765
_cell_length_a     7.14243
_cell_length_b     7.78672
_cell_length_c     14.54987
_cell_angle_alpha  89.99917
_cell_angle_beta   90.00009
_cell_angle_gamma  90.00009
_cell_volume       809.20651
_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 0.50754 0.93346 0.84721 1.00000
  Y2 Y 0.00753 0.06655 0.15280 1.00000
  Y3 Y 0.48838 0.56690 0.34277 1.00000
  Y4 Y 0.98838 0.43310 0.65722 1.00000
  Y5 Y 0.49158 0.56557 0.65885 1.00000
  Y6 Y 0.99158 0.43443 0.34113 1.00000
  Y7 Y 0.50989 0.93473 0.15170 1.00000
  Y8 Y 0.00989 0.06527 0.84831 1.00000
  Y9 Y 0.32853 0.07237 0.37453 1.00000
  Y10 Y 0.82853 0.92762 0.62546 1.00000
  Y11 Y 0.33009 0.07372 0.62482 1.00000
  Y12 Y 0.83009 0.92628 0.37518 1.00000
  Y13 Y 0.66882 0.43060 0.11966 1.00000
  Y14 Y 0.16882 0.56940 0.88034 1.00000
  Mg1 Mg 0.84208 0.76508 0.00153 1.00000
  Mg2 Mg 0.34208 0.23492 0.99850 1.00000
  Mg3 Mg 0.16068 0.72861 0.50072 1.00000
  Mg4 Mg 0.66068 0.27139 0.49926 1.00000
  Mg5 Mg 0.67690 0.42534 0.87459 1.00000
  Mg6 Mg 0.17690 0.57465 0.12542 1.00000
  Ge1 Ge 0.66870 0.21810 0.71672 1.00000
  Ge2 Ge 0.16870 0.78190 0.28328 1.00000
  Ge3 Ge 0.32808 0.28581 0.20961 1.00000
  Ge4 Ge 0.82808 0.71419 0.79039 1.00000
  Ge5 Ge 0.33394 0.28488 0.78858 1.00000
  Ge6 Ge 0.83393 0.71512 0.21142 1.00000
  Ge7 Ge 0.66914 0.21711 0.28391 1.00000
  Ge8 Ge 0.16914 0.78289 0.71609 1.00000
  Ge9 Ge 0.71329 0.11048 0.99963 1.00000
  Ge10 Ge 0.21329 0.88952 0.00040 1.00000
  Ge11 Ge 0.28667 0.38869 0.50024 1.00000
  Ge12 Ge 0.78667 0.61131 0.49973 1.00000
  Ge13 Ge 0.47349 0.65681 0.99952 1.00000
  Ge14 Ge 0.97350 0.34319 0.00050 1.00000
  Ge15 Ge 0.52222 0.83749 0.50035 1.00000
  Ge16 Ge 0.02222 0.16251 0.49963 1.00000
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