material

MnSnAu

ID:

mp-22027

DOI:

10.17188/1197296


Tags: Manganese gold stannide Gold manganese stannide (1/1/1)

Material Details

Final Magnetic Moment
4.076 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
-0.045 eV

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

Energy Above Hull / Atom
0.077 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
9.47 g/cm3

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

Decomposes To
SnAu + Mn
Band Gap
0.003 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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]
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 325.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 163.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 230.5
Al (mp-134) <1 0 0> <1 0 0> 0.001 81.5
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.001 70.6
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.002 325.9
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.002 230.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.005 81.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.006 282.3
Au (mp-81) <1 1 1> <1 1 1> 0.008 211.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.008 40.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.009 57.6
KCl (mp-23193) <1 1 1> <1 1 1> 0.009 70.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.011 172.9
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.011 211.7
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.012 70.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.013 325.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.015 282.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.021 163.0
GaN (mp-804) <0 0 1> <1 0 0> 0.023 285.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.036 172.9
GaP (mp-2490) <1 1 1> <1 1 1> 0.037 211.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.038 325.9
CdS (mp-672) <0 0 1> <1 1 0> 0.044 230.5
Ag (mp-124) <1 1 1> <1 1 1> 0.046 211.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.047 244.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.062 163.0
GaN (mp-804) <1 0 0> <1 0 0> 0.062 203.7
CsI (mp-614603) <1 1 0> <1 1 0> 0.068 172.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.072 285.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.072 244.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.072 285.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.077 163.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.084 230.5
AlN (mp-661) <0 0 1> <1 0 0> 0.102 203.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.106 172.9
AlN (mp-661) <1 0 0> <1 0 0> 0.107 285.2
AlN (mp-661) <1 0 1> <1 0 0> 0.115 285.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.118 163.0
LaF3 (mp-905) <0 0 1> <1 1 0> 0.128 230.5
Te2W (mp-22693) <1 0 1> <1 0 0> 0.133 203.7
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.133 288.1
Mg (mp-153) <0 0 1> <1 0 0> 0.134 285.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.138 115.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.138 325.9
Mg (mp-153) <1 0 0> <1 0 0> 0.142 203.7
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.146 282.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.168 81.5
BN (mp-984) <0 0 1> <1 0 0> 0.171 285.2
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.176 244.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
94 73 73 0 0 0
73 94 73 0 0 0
73 73 94 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
34.2 -15 -15 0 0 0
-15 34.2 -15 0 0 0
-15 -15 34.2 0 0 0
0 0 0 31.5 0 0
0 0 0 0 31.5 0
0 0 0 0 0 31.5
Shear Modulus GV
23 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
1.74
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Sn_d Au
Final Energy/Atom
-5.5259 eV
Corrected Energy
-16.5778 eV
-16.5778 eV = -16.5778 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 54465
  • 240860

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)