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HEAS Data Platform · Materials Science Database

MgCu2Si

Alexandria ALEX

Alex-ID: agm002853124 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
MgCu2Si
Alex-ID
agm002853124
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
134.55
ų
Cell a
4.0578
Å
Cell b
4.0578
Å
Cell c
8.6606
Å
α angle
76.45
°
β angle
76.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCu2Si
Si
2.00 · 25.0%
Mg
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3807
eV/atom
Formation energy
0.2187
eV/atom
Corrected total energy
-28.9253
eV
Raw total energy
-28.9253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1605
eV
DOS at Fermi level
3.5712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Mg6Cu16Si7 Mg2Cu3Si Si

Computed at

2017-01-18 17:11:54

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: agm002853124).

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 agm002853124
data_agm002853124
_cell_length_a     4.05785
_cell_length_b     4.05785
_cell_length_c     8.66056
_cell_angle_alpha  76.45131
_cell_angle_beta   76.45131
_cell_angle_gamma  90.00000
_cell_volume       134.55185
_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 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.75000 0.25000 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.70595 0.12500 0.25000 1.00000
  Cu2 Cu 0.04405 0.62500 0.25000 1.00000
  Cu3 Cu 0.37500 0.29405 0.75000 1.00000
  Cu4 Cu 0.87500 0.95595 0.75000 1.00000
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