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MnSiMo

Alexandria ALEX

Alex-ID: agm005678779 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
MnSiMo
Alex-ID
agm005678779
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
118.26
ų
Cell a
3.3648
Å
Cell b
6.3707
Å
Cell c
6.3707
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSiMo
Mn
3.00 · 33.3%
Si
3.00 · 33.3%
Mo
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.3378
eV/atom
Corrected total energy
-79.3114
eV
Raw total energy
-79.3114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3534
Total magnetisation
4.5496
μB

Additional Information

Prototype ID

ABC_11_spg189

Decomposition

Mn6Si8Mo5 Mn3Si SiMo3

Computed at

2023-06-18 10:55:08.943221

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: agm005678779).

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 agm005678779
data_agm005678779
_cell_length_a     3.36476
_cell_length_b     6.37067
_cell_length_c     6.37067
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       118.26454
_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
  Mn1 Mn 0.00000 0.00000 0.25213 1.00000
  Mn2 Mn 0.00000 0.74787 0.74787 1.00000
  Mn3 Mn 0.00000 0.25213 0.00000 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.66667 0.33333 1.00000
  Si3 Si 0.00000 0.33333 0.66667 1.00000
  Mo1 Mo 0.50000 0.00000 0.59360 1.00000
  Mo2 Mo 0.50000 0.40640 0.40640 1.00000
  Mo3 Mo 0.50000 0.59360 0.00000 1.00000
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