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Mg3Cu7Si4

Alexandria ALEX

Alex-ID: agm005695958 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Cu7Si4
Alex-ID
agm005695958
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.95
ų
Cell a
3.9472
Å
Cell b
7.5278
Å
Cell c
7.7820
Å
α angle
68.15
°
β angle
75.31
°
γ angle
74.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Cu7Si4
Mg
3.00 · 21.4%
Cu
7.00 · 50.0%
Si
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.0823
eV/atom
Corrected total energy
-56.7476
eV
Raw total energy
-56.7476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Mg6Cu16Si7 Mg2Cu3Si Si

Computed at

2023-06-29 16:46:53.148255

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: agm005695958).

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 agm005695958
data_agm005695958
_cell_length_a     3.94717
_cell_length_b     7.52784
_cell_length_c     7.78202
_cell_angle_alpha  68.15309
_cell_angle_beta   75.30887
_cell_angle_gamma  74.80106
_cell_volume       203.95072
_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 0.32526 0.18478 0.16470 1.00000
  Mg2 Mg 0.67474 0.81522 0.83530 1.00000
  Mg3 Mg 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.30890 0.85773 0.52448 1.00000
  Cu2 Cu 0.49645 0.23450 0.77260 1.00000
  Cu3 Cu 0.86086 0.37807 0.90022 1.00000
  Cu4 Cu 0.69110 0.14227 0.47552 1.00000
  Cu5 Cu 0.13914 0.62193 0.09978 1.00000
  Cu6 Cu 0.00000 0.00000 0.00000 1.00000
  Cu7 Cu 0.50355 0.76550 0.22740 1.00000
  Si1 Si 0.67665 0.44050 0.20621 1.00000
  Si2 Si 0.32335 0.55950 0.79379 1.00000
  Si3 Si 0.88928 0.89453 0.32691 1.00000
  Si4 Si 0.11072 0.10547 0.67309 1.00000
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