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MgSiP

Alexandria ALEX

Alex-ID: agm002099166 · Space group: R3m (#160)

Basic Information

Formula
MgSiP
Alex-ID
agm002099166
Elements
3
Sites
9
Space group
R3m (#160)
Crystal system
trigonal
Volume
163.15
ų
Cell a
3.4754
Å
Cell b
3.4754
Å
Cell c
15.5977
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSiP
Mg
3.00 · 33.3%
Si
3.00 · 33.3%
P
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3018
eV/atom
Formation energy
-0.1191
eV/atom
Corrected total energy
-38.3539
eV
Raw total energy
-38.3539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2945_spg160

Decomposition

MgSiP2 Mg3P2 Si

Computed at

2021-11-11 04:21:53.914835

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: agm002099166).

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 agm002099166
data_agm002099166
_cell_length_a     3.47539
_cell_length_b     3.47539
_cell_length_c     15.59771
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       163.15389
_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 0.00000 0.00000 0.83236 1.00000
  Mg2 Mg 0.33333 0.66667 0.49903 1.00000
  Mg3 Mg 0.66667 0.33333 0.16570 1.00000
  Si1 Si 0.00000 0.00000 0.63009 1.00000
  Si2 Si 0.33333 0.66667 0.29676 1.00000
  Si3 Si 0.66667 0.33333 0.96342 1.00000
  P1 P 0.00000 0.00000 0.04228 1.00000
  P2 P 0.33333 0.66667 0.70894 1.00000
  P3 P 0.66667 0.33333 0.37561 1.00000
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