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Mn(Cu2Si)4

Alexandria ALEX

Alex-ID: agm098060098 · Space group: Pm (#6)

Basic Information

Formula
Mn(Cu2Si)4
Alex-ID
agm098060098
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
167.06
ų
Cell a
7.0391
Å
Cell b
3.9741
Å
Cell c
7.0942
Å
α angle
90.00
°
β angle
122.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Cu2Si)4
Mn
1.00 · 7.7%
Cu
8.00 · 61.5%
Si
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1797
eV/atom
Formation energy
0.0676
eV/atom
Corrected total energy
-63.2625
eV
Raw total energy
-63.2625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.7032
Total magnetisation
2.4358
μB

Additional Information

Prototype ID

AB4C8_1079_spg1

Decomposition

Cu15Si4 Mn4Si7 Si

Computed at

2025-06-18 21:33:57

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: agm098060098).

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 agm098060098
data_agm098060098
_cell_length_a     7.03909
_cell_length_b     3.97415
_cell_length_c     7.09421
_cell_angle_alpha  90.00000
_cell_angle_beta   122.66812
_cell_angle_gamma  90.00000
_cell_volume       167.06261
_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 0.85633 0.00000 0.00840 1.00000
  Cu1 Cu 0.60724 0.00000 0.57233 1.00000
  Cu2 Cu 0.13149 0.50000 0.25095 1.00000
  Cu3 Cu 0.43665 0.00000 0.88663 1.00000
  Cu4 Cu 0.29240 0.00000 0.16609 1.00000
  Cu5 Cu 0.48928 0.50000 0.68633 1.00000
  Cu6 Cu 0.72988 0.00000 0.30303 1.00000
  Cu7 Cu 0.02333 0.00000 0.74358 1.00000
  Cu8 Cu 0.16036 0.00000 0.46828 1.00000
  Si1 Si 0.89693 0.50000 0.83119 1.00000
  Si2 Si 0.14190 0.50000 0.65591 1.00000
  Si3 Si 0.71241 0.50000 0.09804 1.00000
  Si4 Si 0.52181 0.50000 0.32923 1.00000
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