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HEAS Data Platform · Materials Science Database

Mg63Si32Bi

Alexandria ALEX

Alex-ID: agm006229352 · Space group: P-43m (#215)

Alexandria Database API

Basic Information

Formula
Mg63Si32Bi
Alex-ID
agm006229352
Elements
3
Sites
96
Space group
P-43m (#215)
Crystal system
cubic
Volume
2,073.44
ų
Cell a
12.7516
Å
Cell b
12.7516
Å
Cell c
12.7516
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg63Si32Bi
Mg
63.00 · 65.6%
Si
32.00 · 33.3%
Bi
1.00 · 1.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.1419
eV/atom
Corrected total energy
-291.5021
eV
Raw total energy
-291.5021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB32C63_0_spg215

Decomposition

Mg2Si Si Mg3Bi2

Computed at

2023-11-03 21:55:57

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: agm006229352).

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 agm006229352
data_agm006229352
_cell_length_a     12.75157
_cell_length_b     12.75157
_cell_length_c     12.75157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2073.43759
_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 0.74482 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.25518 1.00000
  Mg3 Mg 0.00000 0.74482 0.00000 1.00000
  Mg4 Mg 0.00000 0.00000 0.74482 1.00000
  Mg5 Mg 0.00000 0.25518 0.00000 1.00000
  Mg6 Mg 0.25518 0.00000 0.00000 1.00000
  Mg7 Mg 0.74972 0.50000 0.50000 1.00000
  Mg8 Mg 0.50000 0.50000 0.25028 1.00000
  Mg9 Mg 0.50000 0.74972 0.50000 1.00000
  Mg10 Mg 0.50000 0.50000 0.74972 1.00000
  Mg11 Mg 0.50000 0.25028 0.50000 1.00000
  Mg12 Mg 0.25028 0.50000 0.50000 1.00000
  Mg13 Mg 0.25012 0.50000 0.00000 1.00000
  Mg14 Mg 0.50000 0.00000 0.74988 1.00000
  Mg15 Mg 0.00000 0.25012 0.50000 1.00000
  Mg16 Mg 0.25012 0.00000 0.50000 1.00000
  Mg17 Mg 0.50000 0.25012 0.00000 1.00000
  Mg18 Mg 0.00000 0.50000 0.74988 1.00000
  Mg19 Mg 0.50000 0.00000 0.25012 1.00000
  Mg20 Mg 0.00000 0.74988 0.50000 1.00000
  Mg21 Mg 0.50000 0.74988 0.00000 1.00000
  Mg22 Mg 0.00000 0.50000 0.25012 1.00000
  Mg23 Mg 0.74988 0.50000 0.00000 1.00000
  Mg24 Mg 0.74988 0.00000 0.50000 1.00000
  Mg25 Mg 0.50000 0.00000 0.00000 1.00000
  Mg26 Mg 0.00000 0.00000 0.50000 1.00000
  Mg27 Mg 0.00000 0.50000 0.00000 1.00000
  Mg28 Mg 0.24982 0.24982 0.24982 1.00000
  Mg29 Mg 0.24982 0.75018 0.75018 1.00000
  Mg30 Mg 0.75018 0.24982 0.75018 1.00000
  Mg31 Mg 0.75018 0.75018 0.24982 1.00000
  Mg32 Mg 0.74571 0.25429 0.25429 1.00000
  Mg33 Mg 0.25429 0.74571 0.25429 1.00000
  Mg34 Mg 0.74571 0.74571 0.74571 1.00000
  Mg35 Mg 0.25429 0.25429 0.74571 1.00000
  Mg36 Mg 0.74991 0.74991 0.49910 1.00000
  Mg37 Mg 0.74991 0.50090 0.25009 1.00000
  Mg38 Mg 0.50090 0.74991 0.25009 1.00000
  Mg39 Mg 0.74991 0.25009 0.50090 1.00000
  Mg40 Mg 0.74991 0.49910 0.74991 1.00000
  Mg41 Mg 0.50090 0.25009 0.74991 1.00000
  Mg42 Mg 0.25009 0.74991 0.50090 1.00000
  Mg43 Mg 0.25009 0.50090 0.74991 1.00000
  Mg44 Mg 0.49910 0.74991 0.74991 1.00000
  Mg45 Mg 0.25009 0.25009 0.49910 1.00000
  Mg46 Mg 0.25009 0.49910 0.25009 1.00000
  Mg47 Mg 0.49910 0.25009 0.25009 1.00000
  Mg48 Mg 0.99954 0.74865 0.25135 1.00000
  Mg49 Mg 0.74865 0.74865 0.00046 1.00000
  Mg50 Mg 0.74865 0.99954 0.25135 1.00000
  Mg51 Mg 0.99954 0.25135 0.74865 1.00000
  Mg52 Mg 0.74865 0.25135 0.99954 1.00000
  Mg53 Mg 0.74865 0.00046 0.74865 1.00000
  Mg54 Mg 0.00046 0.74865 0.74865 1.00000
  Mg55 Mg 0.25135 0.74865 0.99954 1.00000
  Mg56 Mg 0.25135 0.99954 0.74865 1.00000
  Mg57 Mg 0.00046 0.25135 0.25135 1.00000
  Mg58 Mg 0.25135 0.25135 0.00046 1.00000
  Mg59 Mg 0.25135 0.00046 0.25135 1.00000
  Mg60 Mg 0.50000 0.00000 0.50000 1.00000
  Mg61 Mg 0.00000 0.50000 0.50000 1.00000
  Mg62 Mg 0.50000 0.50000 0.00000 1.00000
  Mg63 Mg 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.13008 0.13008 0.86992 1.00000
  Si2 Si 0.13008 0.86992 0.13008 1.00000
  Si3 Si 0.86992 0.13008 0.13008 1.00000
  Si4 Si 0.86992 0.86992 0.86992 1.00000
  Si5 Si 0.62469 0.12523 0.87477 1.00000
  Si6 Si 0.12523 0.12523 0.37531 1.00000
  Si7 Si 0.12523 0.62469 0.87477 1.00000
  Si8 Si 0.62469 0.87477 0.12523 1.00000
  Si9 Si 0.12523 0.87477 0.62469 1.00000
  Si10 Si 0.12523 0.37531 0.12523 1.00000
  Si11 Si 0.37531 0.12523 0.12523 1.00000
  Si12 Si 0.87477 0.12523 0.62469 1.00000
  Si13 Si 0.87477 0.62469 0.12523 1.00000
  Si14 Si 0.37531 0.87477 0.87477 1.00000
  Si15 Si 0.87477 0.87477 0.37531 1.00000
  Si16 Si 0.87477 0.37531 0.87477 1.00000
  Si17 Si 0.62454 0.12503 0.37546 1.00000
  Si18 Si 0.12503 0.62454 0.37546 1.00000
  Si19 Si 0.62454 0.62454 0.87497 1.00000
  Si20 Si 0.62454 0.87497 0.62454 1.00000
  Si21 Si 0.12503 0.37546 0.62454 1.00000
  Si22 Si 0.62454 0.37546 0.12503 1.00000
  Si23 Si 0.37546 0.12503 0.62454 1.00000
  Si24 Si 0.87497 0.62454 0.62454 1.00000
  Si25 Si 0.37546 0.62454 0.12503 1.00000
  Si26 Si 0.37546 0.87497 0.37546 1.00000
  Si27 Si 0.87497 0.37546 0.37546 1.00000
  Si28 Si 0.37546 0.37546 0.87497 1.00000
  Si29 Si 0.62500 0.62500 0.37500 1.00000
  Si30 Si 0.62500 0.37500 0.62500 1.00000
  Si31 Si 0.37500 0.62500 0.62500 1.00000
  Si32 Si 0.37500 0.37500 0.37500 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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