material

MnSn2

ID:

mp-20086

DOI:

10.17188/1195239


Tags: Manganese tin (1/2) Manganese tin (1:2) Manganese stannide (1/2) Manganese distannide

Material Details

Final Magnetic Moment
4.483 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
0.014 eV

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

Energy Above Hull / Atom
0.014 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
8.13 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
InSb (mp-20012) <1 0 0> <0 0 1> 0.000 44.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.001 44.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.001 44.0
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.001 305.4
AlN (mp-661) <0 0 1> <1 1 0> 0.002 50.9
InSb (mp-20012) <1 1 1> <1 1 0> 0.003 152.7
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.003 144.0
CdS (mp-672) <1 0 0> <1 0 0> 0.003 144.0
CdTe (mp-406) <1 1 1> <1 1 0> 0.007 152.7
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.008 50.9
Ni (mp-23) <1 1 1> <1 0 1> 0.010 170.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.014 220.0
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.017 152.7
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.017 305.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.018 180.0
Ni (mp-23) <1 0 0> <0 0 1> 0.022 220.0
InP (mp-20351) <1 0 0> <0 0 1> 0.030 176.0
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.037 201.9
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.037 152.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.037 352.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.041 216.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.041 352.0
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.041 254.5
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.043 72.0
Cu (mp-30) <1 0 0> <0 0 1> 0.053 220.0
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.055 284.3
AlN (mp-661) <1 1 0> <1 0 0> 0.060 108.0
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.060 152.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.061 352.0
Au (mp-81) <1 0 0> <0 0 1> 0.064 88.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.085 352.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.085 180.0
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.096 176.0
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.104 203.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.106 220.0
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.107 216.0
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.107 108.0
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.112 108.0
InSb (mp-20012) <1 1 0> <1 0 0> 0.130 252.0
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.130 269.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.132 44.0
Ag (mp-124) <1 0 0> <0 0 1> 0.133 88.0
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.134 220.0
Cu (mp-30) <1 1 0> <0 0 1> 0.137 352.0
CdTe (mp-406) <1 1 0> <1 0 0> 0.147 252.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.152 359.9
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.161 220.0
MgO (mp-1265) <1 1 0> <1 0 0> 0.178 252.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.179 323.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.181 176.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
145 30 30 0 0 0
30 141 15 0 0 0
30 15 141 0 0 0
0 0 0 59 0 0
0 0 0 0 35 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
7.5 -1.5 -1.5 0 0 0
-1.5 7.4 -0.5 0 0 0
-1.5 -0.5 7.4 0 0 0
0 0 0 16.9 0 0
0 0 0 0 28.6 0
0 0 0 0 0 28.6
Shear Modulus GV
49 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
64 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Sn_d
Final Energy/Atom
-5.7119 eV
Corrected Energy
-34.2716 eV
-34.2716 eV = -34.2716 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 643737
  • 247482
  • 24571
  • 171198
  • 102799

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)