material

Mn3Sn2

ID:

mp-600428

DOI:

10.17188/1277299


Tags: Manganese tin (3/2) Manganese stannide (3/2)

Material Details

Final Magnetic Moment
31.864 μB

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

Magnetic Ordering
Ferri
Formation Energy / Atom
0.083 eV

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

Energy Above Hull / Atom
0.083 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
7.81 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.005 202.5
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.008 324.0
AlN (mp-661) <1 1 1> <0 1 0> 0.016 228.6
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.020 225.1
BN (mp-984) <0 0 1> <0 1 1> 0.021 244.3
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.034 40.5
AlN (mp-661) <1 1 0> <0 0 1> 0.035 81.0
TeO2 (mp-2125) <0 1 1> <0 1 1> 0.044 305.4
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.045 150.1
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.048 283.5
LaAlO3 (mp-2920) <1 0 1> <0 1 1> 0.049 305.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.055 202.5
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.055 315.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.061 189.5
CdS (mp-672) <1 0 1> <1 1 1> 0.061 263.6
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.062 320.1
BN (mp-984) <1 0 1> <0 1 0> 0.072 320.1
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.076 61.1
SiC (mp-7631) <0 0 1> <0 1 1> 0.078 183.2
SiC (mp-11714) <0 0 1> <0 1 1> 0.079 183.2
DyScO3 (mp-31120) <0 1 0> <0 1 1> 0.080 305.4
CdS (mp-672) <1 0 0> <0 1 0> 0.084 228.6
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.087 305.4
NaCl (mp-22862) <1 1 0> <0 1 1> 0.099 183.2
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.099 315.8
GaN (mp-804) <1 0 1> <0 0 1> 0.107 283.5
LaF3 (mp-905) <1 0 0> <0 0 1> 0.110 162.0
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.111 183.2
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.113 189.5
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.117 315.8
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.121 225.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.122 283.5
AlN (mp-661) <0 0 1> <0 1 0> 0.125 137.2
ZnO (mp-2133) <0 0 1> <1 0 0> 0.132 252.7
C (mp-48) <0 0 1> <1 0 0> 0.133 63.2
Al (mp-134) <1 1 0> <0 1 1> 0.138 183.2
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.140 162.0
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.144 162.0
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.146 137.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.153 324.0
MgO (mp-1265) <1 0 0> <0 1 0> 0.154 320.1
C (mp-66) <1 0 0> <0 0 1> 0.154 324.0
InAs (mp-20305) <1 1 0> <0 0 1> 0.160 162.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 0 1> 0.162 162.0
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.164 162.0
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.165 87.9
C (mp-66) <1 1 0> <0 0 1> 0.176 162.0
SiC (mp-8062) <1 1 0> <0 0 1> 0.181 81.0
Al2O3 (mp-1143) <1 0 1> <1 1 1> 0.187 263.6
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.199 320.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
160 64 36 0 0 0
64 164 22 0 0 0
36 22 124 0 0 0
0 0 0 60 0 0
0 0 0 0 63 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
7.8 -2.8 -1.7 0 0 0
-2.8 7.3 -0.5 0 0 0
-1.7 -0.5 8.7 0 0 0
0 0 0 16.8 0 0
0 0 0 0 16 0
0 0 0 0 0 20.5
Shear Modulus GV
56 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
73 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
75 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
23
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Sn_d
Final Energy/Atom
-7.0160 eV
Corrected Energy
-140.3198 eV
-140.3198 eV = -140.3198 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150139
  • 169060
  • 55622

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)