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HEAS Data Platform · Materials Science Database

Mg6CuSi

Alexandria ALEX

Alex-ID: agm005263395 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Mg6CuSi
Alex-ID
agm005263395
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
158.25
ų
Cell a
6.1256
Å
Cell b
6.1256
Å
Cell c
4.3050
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6CuSi
Mg
6.00 · 75.0%
Cu
1.00 · 12.5%
Si
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0958
eV/atom
Formation energy
-0.0028
eV/atom
Corrected total energy
-19.1730
eV
Raw total energy
-19.1730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_43_spg65

Decomposition

Mg2Cu Mg Mg2Si

Computed at

2023-04-21 01:54:09.942711

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: agm005263395).

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 agm005263395
data_agm005263395
_cell_length_a     6.12564
_cell_length_b     6.12564
_cell_length_c     4.30500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.57415
_cell_volume       158.25396
_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
  Mg1 Mg 0.57725 0.84067 0.00000 1.00000
  Mg2 Mg 0.15933 0.42275 0.00000 1.00000
  Mg3 Mg 0.63972 0.36028 0.00000 1.00000
  Mg4 Mg 0.93137 0.66521 0.50000 1.00000
  Mg5 Mg 0.33479 0.06863 0.50000 1.00000
  Mg6 Mg 0.86540 0.13460 0.50000 1.00000
  Cu1 Cu 0.05040 0.94960 0.00000 1.00000
  Si1 Si 0.44173 0.55827 0.50000 1.00000
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