Mn5Si2
Alexandria ALEXAlex-ID: agm006227280 · Space group: P4_12_12 (#92)
Basic Information
Formula
Mn5Si2
Alex-ID
agm006227280
Elements
2
Sites
56
Space group
P4_12_12 (#92)
Crystal system
tetragonal
Volume
662.73
ų
Cell a
8.6787
Å
Cell b
8.6787
Å
Cell c
8.7988
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn5Si2
Mn
40.00 · 71.4%
Si
16.00 · 28.6%
Energy & Stability
Energy above hull
0.1571
eV/atom
Formation energy
-0.1773
eV/atom
Corrected total energy
-463.4805
eV
Raw total energy
-463.4805
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
46.5476
Total magnetisation
30.7037
μB
Additional Information
Prototype ID
A2B5_686_spg92
Decomposition
Mn3Si MnSi
Computed at
2024-10-21 02:49:13
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: agm006227280).
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 agm006227280
data_agm006227280
_cell_length_a 8.67873
_cell_length_b 8.67873
_cell_length_c 8.79877
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 662.72600
_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 0.92276 0.32475 0.42228 1.00000
Mn2 Mn 0.07724 0.67525 0.92228 1.00000
Mn3 Mn 0.82475 0.57724 0.17228 1.00000
Mn4 Mn 0.17525 0.42276 0.67228 1.00000
Mn5 Mn 0.67525 0.07724 0.07772 1.00000
Mn6 Mn 0.32475 0.92276 0.57772 1.00000
Mn7 Mn 0.57724 0.82475 0.82772 1.00000
Mn8 Mn 0.42276 0.17525 0.32772 1.00000
Mn9 Mn 0.67161 0.26813 0.59479 1.00000
Mn10 Mn 0.32839 0.73187 0.09479 1.00000
Mn11 Mn 0.76813 0.82839 0.34479 1.00000
Mn12 Mn 0.23187 0.17161 0.84479 1.00000
Mn13 Mn 0.73187 0.32839 0.90521 1.00000
Mn14 Mn 0.26813 0.67161 0.40521 1.00000
Mn15 Mn 0.82839 0.76813 0.65521 1.00000
Mn16 Mn 0.17161 0.23187 0.15521 1.00000
Mn17 Mn 0.63233 0.36767 0.25000 1.00000
Mn18 Mn 0.36767 0.63233 0.75000 1.00000
Mn19 Mn 0.86767 0.86767 0.00000 1.00000
Mn20 Mn 0.13233 0.13233 0.50000 1.00000
Mn21 Mn 0.95861 0.04139 0.25000 1.00000
Mn22 Mn 0.04139 0.95861 0.75000 1.00000
Mn23 Mn 0.54139 0.54139 0.00000 1.00000
Mn24 Mn 0.45861 0.45861 0.50000 1.00000
Mn25 Mn 0.87113 0.04639 0.53363 1.00000
Mn26 Mn 0.12887 0.95361 0.03363 1.00000
Mn27 Mn 0.54639 0.62887 0.28363 1.00000
Mn28 Mn 0.45361 0.37113 0.78363 1.00000
Mn29 Mn 0.95361 0.12887 0.96637 1.00000
Mn30 Mn 0.04639 0.87113 0.46637 1.00000
Mn31 Mn 0.62887 0.54639 0.71637 1.00000
Mn32 Mn 0.37113 0.45361 0.21637 1.00000
Mn33 Mn 0.95930 0.22390 0.70552 1.00000
Mn34 Mn 0.04070 0.77610 0.20552 1.00000
Mn35 Mn 0.72390 0.54070 0.45552 1.00000
Mn36 Mn 0.27610 0.45930 0.95552 1.00000
Mn37 Mn 0.77610 0.04070 0.79448 1.00000
Mn38 Mn 0.22390 0.95930 0.29448 1.00000
Mn39 Mn 0.54070 0.72390 0.54448 1.00000
Mn40 Mn 0.45930 0.27610 0.04448 1.00000
Si1 Si 0.88290 0.47277 0.66238 1.00000
Si2 Si 0.11710 0.52723 0.16238 1.00000
Si3 Si 0.97277 0.61710 0.41238 1.00000
Si4 Si 0.02723 0.38290 0.91238 1.00000
Si5 Si 0.52723 0.11710 0.83762 1.00000
Si6 Si 0.47277 0.88290 0.33762 1.00000
Si7 Si 0.61710 0.97277 0.58762 1.00000
Si8 Si 0.38290 0.02723 0.08762 1.00000
Si9 Si 0.87245 0.29502 0.15314 1.00000
Si10 Si 0.12755 0.70498 0.65314 1.00000
Si11 Si 0.79502 0.62755 0.90314 1.00000
Si12 Si 0.20498 0.37245 0.40314 1.00000
Si13 Si 0.70498 0.12755 0.34686 1.00000
Si14 Si 0.29502 0.87245 0.84686 1.00000
Si15 Si 0.62755 0.79502 0.09686 1.00000
Si16 Si 0.37245 0.20498 0.59686 1.00000
