MnSiP2
Alexandria ALEXAlex-ID: agm006222276 · Space group: Pbam (#55)
Basic Information
Formula
MnSiP2
Alex-ID
agm006222276
Elements
3
Sites
48
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
634.93
ų
Cell a
7.8789
Å
Cell b
9.0790
Å
Cell c
8.8760
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MnSiP2
Mn
12.00 · 25.0%
P
24.00 · 50.0%
Si
12.00 · 25.0%
Energy & Stability
Energy above hull
0.3235
eV/atom
Formation energy
-0.0583
eV/atom
Corrected total energy
-307.7462
eV
Raw total energy
-307.7462
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
23.8570
Total magnetisation
0.0004
μB
Additional Information
Prototype ID
ABC2_7372_spg55
Decomposition
SiP MnP
Computed at
2024-10-21 00:53:58
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: agm006222276).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006222276
data_agm006222276
_cell_length_a 7.87892
_cell_length_b 9.07901
_cell_length_c 8.87602
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 634.92685
_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 0.69619 0.14956 0.74312 1.00000
Mn2 Mn 0.69619 0.85044 0.25688 1.00000
Mn3 Mn 0.30381 0.35044 0.24312 1.00000
Mn4 Mn 0.30381 0.64956 0.75688 1.00000
Mn5 Mn 0.30381 0.85044 0.25688 1.00000
Mn6 Mn 0.30381 0.14956 0.74312 1.00000
Mn7 Mn 0.69619 0.64956 0.75688 1.00000
Mn8 Mn 0.69619 0.35044 0.24312 1.00000
Mn9 Mn 0.74989 0.00000 0.00000 1.00000
Mn10 Mn 0.25011 0.50000 0.50000 1.00000
Mn11 Mn 0.25011 0.00000 0.00000 1.00000
Mn12 Mn 0.74989 0.50000 0.50000 1.00000
P1 P 0.64353 0.39795 0.72277 1.00000
P2 P 0.64353 0.60205 0.27723 1.00000
P3 P 0.35646 0.10205 0.22277 1.00000
P4 P 0.35646 0.89795 0.77723 1.00000
P5 P 0.35646 0.60205 0.27723 1.00000
P6 P 0.35646 0.39795 0.72277 1.00000
P7 P 0.64353 0.89795 0.77723 1.00000
P8 P 0.64353 0.10205 0.22277 1.00000
P9 P 0.50000 0.12442 0.55512 1.00000
P10 P 0.50000 0.87558 0.44488 1.00000
P11 P 0.50000 0.37558 0.05512 1.00000
P12 P 0.50000 0.62442 0.94488 1.00000
P13 P 0.50000 0.14144 0.94048 1.00000
P14 P 0.50000 0.85856 0.05952 1.00000
P15 P 0.50000 0.35856 0.44048 1.00000
P16 P 0.50000 0.64144 0.55952 1.00000
P17 P 0.00000 0.93139 0.60476 1.00000
P18 P 0.00000 0.06861 0.39524 1.00000
P19 P 0.00000 0.56861 0.10476 1.00000
P20 P 0.00000 0.43139 0.89524 1.00000
P21 P 0.00000 0.09984 0.09653 1.00000
P22 P 0.00000 0.90016 0.90347 1.00000
P23 P 0.00000 0.40016 0.59653 1.00000
P24 P 0.00000 0.59984 0.40347 1.00000
Si1 Si 0.79217 0.27023 0.97846 1.00000
Si2 Si 0.79217 0.72977 0.02154 1.00000
Si3 Si 0.20783 0.22977 0.47846 1.00000
Si4 Si 0.20783 0.77023 0.52154 1.00000
Si5 Si 0.20783 0.72977 0.02154 1.00000
Si6 Si 0.20783 0.27023 0.97846 1.00000
Si7 Si 0.79217 0.77023 0.52154 1.00000
Si8 Si 0.79217 0.22977 0.47846 1.00000
Si9 Si 0.00000 0.17141 0.72485 1.00000
Si10 Si 0.00000 0.82859 0.27515 1.00000
Si11 Si 0.00000 0.32859 0.22485 1.00000
Si12 Si 0.00000 0.67141 0.77515 1.00000
