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HEAS Data Platform · Materials Science Database

Mg3Si4

Alexandria ALEX

Alex-ID: agm005235309 · Space group: P1 (#1)

Basic Information

Formula
Mg3Si4
Alex-ID
agm005235309
Elements
2
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
260.28
ų
Cell a
5.2055
Å
Cell b
6.1880
Å
Cell c
8.6671
Å
α angle
70.17
°
β angle
87.88
°
γ angle
82.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Si4
Mg
6.00 · 42.9%
Si
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1947
eV/atom
Formation energy
0.0937
eV/atom
Corrected total energy
-51.6395
eV
Raw total energy
-51.6395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1330
eV
DOS at Fermi level
4.9000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_335_spg1

Decomposition

Mg2Si Si

Computed at

2023-05-06 17:22:05.833314

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: agm005235309).

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 agm005235309
data_agm005235309
_cell_length_a     5.20555
_cell_length_b     6.18795
_cell_length_c     8.66707
_cell_angle_alpha  70.16702
_cell_angle_beta   87.87852
_cell_angle_gamma  82.36360
_cell_volume       260.28264
_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 0.93671 0.94494 0.58343 1.00000
  Mg2 Mg 0.31358 0.69845 0.40619 1.00000
  Mg3 Mg 0.71389 0.56987 0.99876 1.00000
  Mg4 Mg 0.53984 0.07364 0.12398 1.00000
  Mg5 Mg 0.85390 0.43089 0.64040 1.00000
  Mg6 Mg 0.10024 0.96155 0.95438 1.00000
  Si1 Si 0.20746 0.46796 0.18122 1.00000
  Si2 Si 0.01511 0.11475 0.23641 1.00000
  Si3 Si 0.22239 0.49244 0.89326 1.00000
  Si4 Si 0.46109 0.76935 0.69056 1.00000
  Si5 Si 0.82509 0.65727 0.29258 1.00000
  Si6 Si 0.61129 0.31503 0.34365 1.00000
  Si7 Si 0.33961 0.20732 0.58588 1.00000
  Si8 Si 0.60644 0.04296 0.82260 1.00000
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