material

Mn3Sn

ID:

mp-22389

DOI:

10.17188/1197606


Tags: Manganese tin (3/1)

Material Details

Final Magnetic Moment
18.092 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
0.172 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.172 eV

The 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.

Density
7.76 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Mn + Sn
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <0 0 1> <0 0 1> 0.001 189.6
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.001 325.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.013 108.3
TiO2 (mp-390) <1 1 0> <1 1 0> 0.014 260.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.017 108.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.024 54.2
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.030 217.1
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.032 175.5
GaN (mp-804) <0 0 1> <0 0 1> 0.037 27.1
TePb (mp-19717) <1 0 0> <1 0 1> 0.037 258.4
AlN (mp-661) <1 1 1> <1 1 1> 0.047 255.9
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.049 153.5
C (mp-48) <1 0 1> <1 1 0> 0.050 260.5
SiC (mp-7631) <1 0 1> <1 0 1> 0.050 332.2
Ag (mp-124) <1 0 0> <1 0 1> 0.053 258.4
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.053 258.4
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.057 175.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.058 125.3
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.059 351.0
CdS (mp-672) <0 0 1> <0 0 1> 0.060 108.3
WS2 (mp-224) <1 0 1> <1 0 0> 0.062 275.8
GaN (mp-804) <1 1 0> <1 0 1> 0.068 147.6
Te2W (mp-22693) <1 1 1> <1 0 0> 0.072 225.6
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.078 325.0
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.081 217.1
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.082 225.6
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.087 260.5
MgO (mp-1265) <1 0 0> <1 1 1> 0.087 307.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.092 189.6
CsI (mp-614603) <1 1 1> <0 0 1> 0.096 108.3
Au (mp-81) <1 0 0> <1 0 1> 0.100 258.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.102 200.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.103 200.6
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.107 255.9
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.116 250.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.117 173.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.123 325.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.124 200.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.127 260.5
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.131 258.4
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.132 332.2
MoS2 (mp-1434) <1 0 0> <1 1 1> 0.134 204.7
Au (mp-81) <1 1 1> <1 0 1> 0.137 332.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.142 300.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.150 81.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.150 352.1
Ag (mp-124) <1 1 1> <1 0 1> 0.156 332.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.160 243.8
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.167 304.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.176 108.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
183 72 33 0 0 0
72 183 33 0 0 0
33 33 170 0 0 0
0 0 0 45 0 -0
0 -0 0 0 45 -0
0 0 0 0 -0 55
Compliance Tensor Sij (10-12Pa-1)
6.6 -2.5 -0.8 0 0 0
-2.5 6.6 -0.8 0 0 0
-0.8 -0.8 6.2 0 0 0
0 0 0 22.1 0 0
0 0 0 0 22.1 0
0 0 0 0 0 18.1
Shear Modulus GV
56 GPa
Bulk Modulus KV
90 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.25

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.3712 0.028 4
CrFeCoNi (mp-1012640) 0.2415 0.057 4
Na3Nd (mp-983562) 0.0626 0.311 2
Co3W (mp-2157) 0.0436 0.000 2
Ni3Te (mp-976953) 0.0232 0.151 2
Fe3Mo (mp-985475) 0.0500 0.084 2
Co3Mo (mp-1139) 0.0424 0.000 2
Cr7Ni20Mo3 (mp-768654) 0.3541 0.014 3
Cr8Ni50Mo17 (mp-766895) 0.3817 0.027 3
Cr22Ni50Mo3 (mp-767825) 0.3415 0.000 3
Cr7Ni20Mo3 (mp-768498) 0.3779 0.006 3
Cr11Ni40Mo9 (mp-771746) 0.3710 0.029 3
Os (mp-49) 0.2775 0.000 1
Fe (mp-136) 0.2711 0.097 1
Sm (mp-68) 0.2685 0.031 1
Hf (mp-103) 0.2678 0.000 1
Ti (mp-46) 0.2670 0.008 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Sn_d
Final Energy/Atom
-7.7000 eV
Corrected Energy
-61.5999 eV
-61.5999 eV = -61.5999 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104978
  • 150925

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)