material
Mn11Si19
ID:
mp-567968
DOI:
10.17188/1274156
Final Magnetic Moment0.008 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.428 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density5.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn4Si7 + MnSi |
Band Gap0.891 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP4n2 [118] |
HallP 4 2n |
Point Group42m |
Crystal Systemtetragonal |
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
X-Ray Absorption Spectra
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Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 150.8 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 150.8 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 150.8 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 301.5 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.2 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 150.8 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 271.4 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 331.7 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 241.2 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 241.2 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 150.8 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 271.4 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 271.4 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.4 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 150.8 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 271.4 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 60.3 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 241.2 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 241.2 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 211.1 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 241.2 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.1 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 271.4 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 211.1 |
| MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 120.6 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 90.5 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 301.5 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 211.1 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 301.5 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 331.7 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 180.9 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 90.5 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 150.8 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 271.4 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 361.8 |
| TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 271.4 |
| TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 150.8 |
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 301.5 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.8 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 150.8 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 241.2 |
| SiC (mp-7631) | <1 0 1> | <0 0 1> | 241.2 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 331.7 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 150.8 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 150.8 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 271.4 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 150.8 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 150.8 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 150.8 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CeCu4Sn (mp-655580) | 0.5127 | 0.291 | 3 |
| LaNdI4 (mp-569670) | 0.5121 | 0.105 | 3 |
| CeSmI4 (mp-570470) | 0.5013 | 0.080 | 3 |
| CeNdI4 (mp-570728) | 0.4808 | 0.081 | 3 |
| Mn2FeGe5 (mp-1094148) | 0.4570 | 0.000 | 3 |
| V17Ge31 (mp-680383) | 0.2831 | 0.000 | 2 |
| Mn4Si7 (mp-680339) | 0.1196 | 0.000 | 2 |
| Mn4Si7 (mp-568121) | 0.1903 | 0.000 | 2 |
| Ge23Mo13 (mp-569901) | 0.1558 | 0.037 | 2 |
| Mn15Si26 (mp-752) | 0.0975 | 0.005 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Si |
Final Energy/Atom-7.2220 eV |
Corrected Energy-866.6427 eV
-866.6427 eV = -866.6427 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 43280
Submitted by
User remarks:
- Manganese silicide (11/19)
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)