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MnSiP

Alexandria ALEX

Alex-ID: agm005502015 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
MnSiP
Alex-ID
agm005502015
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
119.29
ų
Cell a
6.4311
Å
Cell b
6.4311
Å
Cell c
3.3305
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSiP
Mn
3.00 · 33.3%
Si
3.00 · 33.3%
P
3.00 · 33.3%

Energy & Stability

Energy above hull
0.6115
eV/atom
Formation energy
0.1721
eV/atom
Corrected total energy
-58.4580
eV
Raw total energy
-58.4580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0294
Total magnetisation
5.6717
μB

Additional Information

Prototype ID

ABC_7463_spg189

Decomposition

Mn4Si7 SiP MnP

Computed at

2023-03-19 15:28:03.950693

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: agm005502015).

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 agm005502015
data_agm005502015
_cell_length_a     6.43112
_cell_length_b     6.43112
_cell_length_c     3.33049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       119.29202
_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
  Mn1 Mn 0.00000 0.74618 0.00000 1.00000
  Mn2 Mn 0.25382 0.25382 0.00000 1.00000
  Mn3 Mn 0.74618 0.00000 0.00000 1.00000
  Si1 Si 0.66667 0.33333 0.00000 1.00000
  Si2 Si 0.33333 0.66667 0.00000 1.00000
  Si3 Si 0.00000 0.00000 0.50000 1.00000
  P1 P 0.00000 0.36911 0.50000 1.00000
  P2 P 0.63089 0.63089 0.50000 1.00000
  P3 P 0.36911 0.00000 0.50000 1.00000
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