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SiGeMo3

Alexandria ALEX

Alex-ID: agm003713622 · Space group: C2/m (#12)

Basic Information

Formula
SiGeMo3
Alex-ID
agm003713622
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.04
ų
Cell a
3.3650
Å
Cell b
6.7706
Å
Cell c
6.9956
Å
α angle
93.60
°
β angle
90.00
°
γ angle
104.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiGeMo3
Si
2.00 · 20.0%
Ge
2.00 · 20.0%
Mo
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2744
eV/atom
Formation energy
-0.0227
eV/atom
Corrected total energy
-85.2941
eV
Raw total energy
-85.2940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
7.7905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1312_spg12

Decomposition

Si3Mo5 GeMo3 Ge2Mo

Computed at

2022-04-17 22:31:58.661692

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: agm003713622).

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 agm003713622
data_agm003713622
_cell_length_a     3.36497
_cell_length_b     6.77062
_cell_length_c     6.99558
_cell_angle_alpha  93.59580
_cell_angle_beta   90.00276
_cell_angle_gamma  104.41586
_cell_volume       154.03755
_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
  Si1 Si 0.22137 0.47589 0.62282 1.00000
  Si2 Si 0.82258 0.67816 0.79875 1.00000
  Ge1 Ge 0.41757 0.86825 0.25337 1.00000
  Ge2 Ge 0.62642 0.28588 0.16810 1.00000
  Mo1 Mo 0.04846 0.12919 0.43451 1.00000
  Mo2 Mo 0.42864 0.88965 0.64481 1.00000
  Mo3 Mo 0.61533 0.26441 0.77678 1.00000
  Mo4 Mo 0.99550 0.02486 0.98707 1.00000
  Mo5 Mo 0.25679 0.54675 0.01352 1.00000
  Mo6 Mo 0.78720 0.60735 0.40806 1.00000
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