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Mn2Co3Si

Alexandria ALEX

Alex-ID: agm005707890 · Space group: Cmmm (#65)

Basic Information

Formula
Mn2Co3Si
Alex-ID
agm005707890
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
136.44
ų
Cell a
3.9975
Å
Cell b
6.3549
Å
Cell c
5.6581
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Co3Si
Mn
4.00 · 33.3%
Co
6.00 · 50.0%
Si
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.2513
eV/atom
Corrected total energy
-93.2821
eV
Raw total energy
-93.2821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
6.7954
Total magnetisation
18.0394
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Mn3Co2 MnCo2Si Co

Computed at

2023-08-24 23:51:52.627449

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: agm005707890).

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 agm005707890
data_agm005707890
_cell_length_a     3.99750
_cell_length_b     6.35492
_cell_length_c     5.65808
_cell_angle_alpha  90.00022
_cell_angle_beta   90.00071
_cell_angle_gamma  71.66816
_cell_volume       136.44208
_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 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.33346 0.33308 0.50000 1.00000
  Mn4 Mn 0.66654 0.66692 0.50000 1.00000
  Co1 Co 0.82977 0.34050 0.76149 1.00000
  Co2 Co 0.50000 0.00000 0.24662 1.00000
  Co3 Co 0.17023 0.65950 0.23851 1.00000
  Co4 Co 0.82973 0.34050 0.23851 1.00000
  Co5 Co 0.17027 0.65950 0.76149 1.00000
  Co6 Co 0.50000 1.00000 0.75338 1.00000
  Si1 Si 0.33936 0.32128 0.00000 1.00000
  Si2 Si 0.66064 0.67872 1.00000 1.00000
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