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Mn(CuSi)2

Alexandria ALEX

Alex-ID: agm002188652 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn(CuSi)2
Alex-ID
agm002188652
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
69.65
ų
Cell a
3.6130
Å
Cell b
3.6132
Å
Cell c
5.9208
Å
α angle
107.92
°
β angle
107.92
°
γ angle
89.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(CuSi)2
Si
2.00 · 40.0%
Mn
1.00 · 20.0%
Cu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3614
eV/atom
Formation energy
0.1184
eV/atom
Corrected total energy
-27.7432
eV
Raw total energy
-27.7432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
1.8241
Total magnetisation
3.5374
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Cu15Si4 Mn4Si7 Cu

Computed at

2018-12-28 20:43:36

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: agm002188652).

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 agm002188652
data_agm002188652
_cell_length_a     3.61303
_cell_length_b     3.61316
_cell_length_c     5.92078
_cell_angle_alpha  107.92230
_cell_angle_beta   107.92453
_cell_angle_gamma  89.51152
_cell_volume       69.65468
_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 0.60474 0.60474 0.20953 1.00000
  Si2 Si 0.39526 0.39526 0.79047 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.74993 0.25000 0.50000 1.00000
  Cu2 Cu 0.25000 0.74993 0.50000 1.00000
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