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MgSnP

Alexandria ALEX

Alex-ID: agm002098545 · Space group: C2/m (#12)

Basic Information

Formula
MgSnP
Alex-ID
agm002098545
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.37
ų
Cell a
9.5318
Å
Cell b
4.5093
Å
Cell c
7.7571
Å
α angle
90.00
°
β angle
105.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSnP
Mg
4.00 · 33.3%
Sn
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-0.2926
eV/atom
Corrected total energy
-47.5399
eV
Raw total energy
-47.5399
eV

Electronic Structure

Indirect band gap
0.0629
eV
Direct band gap
0.0629
eV
DOS at Fermi level
0.6067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5206_spg8

Decomposition

Mg3P2 Sn MgP4

Computed at

2021-11-11 03:53:23.239728

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: agm002098545).

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 agm002098545
data_agm002098545
_cell_length_a     9.53181
_cell_length_b     4.50929
_cell_length_c     7.75712
_cell_angle_alpha  90.00000
_cell_angle_beta   105.44966
_cell_angle_gamma  90.00000
_cell_volume       321.36640
_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 0.87470 0.68652 0.15408 1.00000
  Mg2 Mg 0.12530 0.68652 0.84592 1.00000
  Mg3 Mg 0.87470 0.18652 0.65408 1.00000
  Mg4 Mg 0.12530 0.18652 0.34592 1.00000
  Sn1 Sn 0.44135 0.69060 0.31311 1.00000
  Sn2 Sn 0.55865 0.69060 0.68689 1.00000
  Sn3 Sn 0.44135 0.19060 0.81311 1.00000
  Sn4 Sn 0.55865 0.19060 0.18689 1.00000
  P1 P 0.16620 0.68667 0.19199 1.00000
  P2 P 0.83380 0.68667 0.80801 1.00000
  P3 P 0.16620 0.18667 0.69199 1.00000
  P4 P 0.83380 0.18667 0.30801 1.00000
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