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Mn5Si2

Traditional Materials TRA

MP-ID: mp-608655 · Space group: P4_12_12 (#92)

Materials Project API

Basic Information

Formula
Mn5Si2
MP-ID
mp-608655
Elements
2
Sites
56
Density
6.7701
g/cm³
Volume
649.22
ų
Cell a
8.5307
Å
Cell b
8.7237
Å
Cell c
8.7237
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_12_12
Point Group
422
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.36 6.1686 3.5 (0,1,1)
14.52 6.0992 2.4 (1,1,0)
20.36 4.3619 6.9 (0,2,0)
22.90 3.8836 2.2 (1,2,0)
23.21 3.8319 13.4 (2,1,0)
25.10 3.5479 2.1 (1,2,1)
25.39 3.5083 1.9 (2,1,1)
28.95 3.0843 1.3 (0,2,2)
29.29 3.0496 5.1 (2,2,0)
31.07 2.8788 12.2 (2,2,1)
32.53 2.7524 1.6 (1,3,0)
33.14 2.7036 6.4 (3,1,0)
35.93 2.4993 1.9 (2,2,2)
37.77 2.3821 1.9 (3,2,0)
38.68 2.3277 8.3 (1,3,2)
38.88 2.3164 10.9 (2,3,1)
39.20 2.2980 28.3 (3,2,1)
42.74 2.1158 75.2 (0,4,1)
42.80 2.1130 1.9 (1,4,0)
42.98 2.1045 4.0 (2,3,2)
43.28 2.0906 22.0 (3,2,2)
43.69 2.0717 54.8 (4,1,0)
44.04 2.0562 1.8 (0,3,3)
44.10 2.0536 96.9 (1,4,1)
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Energy Properties

Formation Energy/atom
-0.27975
eV/atom
Energy/atom
-13.27463
eV/atom
Energy above Hull
0.0724
eV/atom
Uncorrected Energy
-8.3737
eV/atom
Volume/atom
11.59
ų
c/a Ratio
1.0226

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
35.9976
μB
Mag. Ordering
FiM
Mag. Sites
40
Magnetization/Volume
0.055450
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.714
Element Family
N/A
Solute Fraction
0.286
Interstitial Fraction
0.286

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.884
Family
Binary Alloy
Matrix Element
Mn · 0.714

Related Tasks

Related computation task IDs (2)
aaacaqtf aaaedslq

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-608655
Reference Citation

The crystal structure and related material properties of Mn5Si2 were obtained from the Materials Project database (MP-ID: mp-608655, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX 
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Mn5Si2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53070700
_cell_length_b   8.72373700
_cell_length_c   8.72373700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Si2
_chemical_formula_sum   'Mn40 Si16'
_cell_volume   649.21740444
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mn  Mn0  1  0.00000000  0.86373200  0.86373200  1.0
  Mn  Mn1  1  0.00000000  0.54638700  0.54638700  1.0
  Mn  Mn2  1  0.90208300  0.72369900  0.32601000  1.0
  Mn  Mn3  1  0.78562200  0.45670600  0.36906300  1.0
  Mn  Mn4  1  0.25000000  0.95361300  0.04638700  1.0
  Mn  Mn5  1  0.16972600  0.81428200  0.57961600  1.0
  Mn  Mn6  1  0.03562200  0.13093700  0.95670600  1.0
  Mn  Mn7  1  0.15208300  0.17399000  0.22369900  1.0
  Mn  Mn8  1  0.08027400  0.68571800  0.07961600  1.0
  Mn  Mn9  1  0.71437800  0.63093700  0.54329400  1.0
  Mn  Mn10  1  0.50000000  0.45361300  0.45361300  1.0
  Mn  Mn11  1  0.58027400  0.31428200  0.92038400  1.0
  Mn  Mn12  1  0.21437800  0.36906300  0.45670600  1.0
  Mn  Mn13  1  0.07392800  0.39811200  0.00925900  1.0
  Mn  Mn14  1  0.32392800  0.49074100  0.89811200  1.0
  Mn  Mn15  1  0.83027400  0.57961600  0.81428200  1.0
  Mn  Mn16  1  0.91972600  0.07961600  0.68571800  1.0
  Mn  Mn17  1  0.50000000  0.13626800  0.13626800  1.0
  Mn  Mn18  1  0.59791700  0.67399000  0.27630100  1.0
  Mn  Mn19  1  0.17607200  0.10188800  0.50925900  1.0
  Mn  Mn20  1  0.65208300  0.82601000  0.77630100  1.0
  Mn  Mn21  1  0.66972600  0.18571800  0.42038400  1.0
  Mn  Mn22  1  0.84791700  0.22369900  0.17399000  1.0
  Mn  Mn23  1  0.53562200  0.86906300  0.04329400  1.0
  Mn  Mn24  1  0.28562200  0.54329400  0.63093700  1.0
  Mn  Mn25  1  0.33027400  0.42038400  0.18571800  1.0
  Mn  Mn26  1  0.92607200  0.00925900  0.39811200  1.0
  Mn  Mn27  1  0.75000000  0.04638700  0.95361300  1.0
  Mn  Mn28  1  0.25000000  0.63626800  0.36373200  1.0
  Mn  Mn29  1  0.67607200  0.89811200  0.49074100  1.0
  Mn  Mn30  1  0.82392800  0.50925900  0.10188800  1.0
  Mn  Mn31  1  0.57392800  0.60188800  0.99074100  1.0
  Mn  Mn32  1  0.41972600  0.92038400  0.31428200  1.0
  Mn  Mn33  1  0.40208300  0.27630100  0.67399000  1.0
  Mn  Mn34  1  0.09791700  0.32601000  0.72369900  1.0
  Mn  Mn35  1  0.42607200  0.99074100  0.60188800  1.0
  Mn  Mn36  1  0.46437800  0.04329400  0.86906300  1.0
  Mn  Mn37  1  0.75000000  0.36373200  0.63626800  1.0
  Mn  Mn38  1  0.34791700  0.77630100  0.82601000  1.0
  Mn  Mn39  1  0.96437800  0.95670600  0.13093700  1.0
  Si  Si40  1  0.35122200  0.69272200  0.11615500  1.0
  Si  Si41  1  0.89877800  0.80727800  0.61615500  1.0
  Si  Si42  1  0.14877800  0.88384500  0.30727800  1.0
  Si  Si43  1  0.85122200  0.30727800  0.88384500  1.0
  Si  Si44  1  0.04811400  0.46740900  0.26549500  1.0
  Si  Si45  1  0.20188500  0.03259100  0.76549500  1.0
  Si  Si46  1  0.64877800  0.11615500  0.69272200  1.0
  Si  Si47  1  0.10122200  0.61615500  0.80727800  1.0
  Si  Si48  1  0.54811400  0.53259100  0.73450500  1.0
  Si  Si49  1  0.79811400  0.76549500  0.03259100  1.0
  Si  Si50  1  0.70188600  0.96740900  0.23450500  1.0
  Si  Si51  1  0.45188500  0.73450500  0.53259100  1.0
  Si  Si52  1  0.39877800  0.19272200  0.38384500  1.0
  Si  Si53  1  0.29811500  0.23450500  0.96740900  1.0
  Si  Si54  1  0.60122200  0.38384500  0.19272200  1.0
  Si  Si55  1  0.95188600  0.26549500  0.46740900  1.0
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