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MnCoSi

Alexandria ALEX

Alex-ID: agm005439946 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
MnCoSi
Alex-ID
agm005439946
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
69.39
ų
Cell a
3.9824
Å
Cell b
3.9824
Å
Cell c
5.0525
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCoSi
Mn
2.00 · 33.3%
Co
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4149
eV/atom
Formation energy
-0.0346
eV/atom
Corrected total energy
-43.6406
eV
Raw total energy
-43.6406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5966
Total magnetisation
5.7463
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Mn3Si MnCo2Si CoSi

Computed at

2023-03-21 23:06:13.293945

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: agm005439946).

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 agm005439946
data_agm005439946
_cell_length_a     3.98240
_cell_length_b     3.98240
_cell_length_c     5.05250
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       69.39480
_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 0.66667 0.33333 0.75000 1.00000
  Mn2 Mn 0.33333 0.66667 0.25000 1.00000
  Co1 Co 0.66667 0.33333 0.25000 1.00000
  Co2 Co 0.33333 0.66667 0.75000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
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