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Mn(Re2Si)2

Alexandria ALEX

Alex-ID: agm002240352 · Space group: P2/m (#10)

Basic Information

Formula
Mn(Re2Si)2
Alex-ID
agm002240352
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
102.94
ų
Cell a
4.0565
Å
Cell b
4.3262
Å
Cell c
5.8736
Å
α angle
92.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Re2Si)2
Re
4.00 · 57.1%
Si
2.00 · 28.6%
Mn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1828
eV/atom
Formation energy
-0.0642
eV/atom
Corrected total energy
-70.2576
eV
Raw total energy
-70.2576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
4.2851
Total magnetisation
2.6438
μB

Additional Information

Prototype ID

AB2C4_437_spg10

Decomposition

Mn7Re6 Re2Si MnSi

Computed at

2023-03-26 19:46:40.695843

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: agm002240352).

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 agm002240352
data_agm002240352
_cell_length_a     4.05651
_cell_length_b     4.32624
_cell_length_c     5.87358
_cell_angle_alpha  92.95854
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       102.94056
_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
  Re1 Re 0.50000 0.74912 0.67018 1.00000
  Re2 Re 0.00000 0.74317 0.38229 1.00000
  Re3 Re 0.50000 0.25088 0.32982 1.00000
  Re4 Re 0.00000 0.25683 0.61771 1.00000
  Si1 Si 0.50000 0.73096 0.11643 1.00000
  Si2 Si 0.50000 0.26904 0.88357 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
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