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MnSiP3

Alexandria ALEX

Alex-ID: agm005528443 · Space group: P2_13 (#198)

Basic Information

Formula
MnSiP3
Alex-ID
agm005528443
Elements
3
Sites
20
Space group
P2_13 (#198)
Crystal system
cubic
Volume
326.44
ų
Cell a
6.8855
Å
Cell b
6.8855
Å
Cell c
6.8855
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSiP3
P
12.00 · 60.0%
Si
4.00 · 20.0%
Mn
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3427
eV/atom
Formation energy
-0.0009
eV/atom
Corrected total energy
-123.3063
eV
Raw total energy
-123.3063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2055
Total magnetisation
6.9000
μB

Additional Information

Prototype ID

ABC3_6074_spg62

Decomposition

MnP4 SiP MnP

Computed at

2023-10-30 05:59:47

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: agm005528443).

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 agm005528443
data_agm005528443
_cell_length_a     6.88547
_cell_length_b     6.88547
_cell_length_c     6.88547
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.43789
_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
  P1 P 0.26974 0.11593 0.55047 1.00000
  P2 P 0.23026 0.88407 0.05047 1.00000
  P3 P 0.73026 0.61593 0.94953 1.00000
  P4 P 0.76974 0.38407 0.44953 1.00000
  P5 P 0.55047 0.26974 0.11593 1.00000
  P6 P 0.05047 0.23026 0.88407 1.00000
  P7 P 0.94953 0.73026 0.61593 1.00000
  P8 P 0.44953 0.76974 0.38407 1.00000
  P9 P 0.11593 0.55047 0.26974 1.00000
  P10 P 0.88407 0.05047 0.23026 1.00000
  P11 P 0.61593 0.94953 0.73026 1.00000
  P12 P 0.38407 0.44953 0.76974 1.00000
  Si1 Si 0.91110 0.91110 0.91110 1.00000
  Si2 Si 0.58890 0.08890 0.41110 1.00000
  Si3 Si 0.08890 0.41110 0.58890 1.00000
  Si4 Si 0.41110 0.58890 0.08890 1.00000
  Mn1 Mn 0.62503 0.62503 0.62503 1.00000
  Mn2 Mn 0.87497 0.37497 0.12503 1.00000
  Mn3 Mn 0.37497 0.12503 0.87497 1.00000
  Mn4 Mn 0.12503 0.87497 0.37497 1.00000
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