material

MnSiNi

ID:

mp-20949

DOI:

10.17188/1196140


Tags: Manganese nickel silicide Manganese nickel silicide (1/1/1)

Material Details

Final Magnetic Moment
11.238 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
-0.492 eV

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

Energy Above Hull / Atom
0.000 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
6.56 g/cm3

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

Decomposes To
Stable
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%)

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]
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.019 270.3
MgO (mp-1265) <1 0 0> <1 1 0> 0.022 235.7
TiO2 (mp-390) <0 0 1> <1 1 0> 0.023 188.6
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.038 145.7
Te2W (mp-22693) <1 0 0> <0 0 1> 0.040 291.4
BN (mp-984) <1 0 0> <1 0 1> 0.047 135.9
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.050 309.2
CaF2 (mp-2741) <1 1 1> <1 0 1> 0.053 317.1
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.055 90.6
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.059 161.0
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.060 187.3
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.061 281.7
Au (mp-81) <1 0 0> <0 0 1> 0.065 104.1
GaP (mp-2490) <1 1 1> <1 0 1> 0.065 317.1
Ag (mp-124) <1 0 0> <0 0 1> 0.066 104.1
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.068 103.1
LiNbO3 (mp-3731) <1 1 0> <0 1 1> 0.069 128.8
GaN (mp-804) <0 0 1> <0 1 1> 0.082 161.0
AlN (mp-661) <0 0 1> <0 1 0> 0.083 270.3
SiC (mp-11714) <1 1 1> <0 1 0> 0.085 221.2
GaP (mp-2490) <1 1 0> <1 1 1> 0.090 257.7
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.093 221.2
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.093 257.7
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.095 196.6
SiC (mp-11714) <1 0 1> <0 0 1> 0.096 291.4
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.108 181.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.110 206.2
CdTe (mp-406) <1 1 0> <1 1 1> 0.111 309.2
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.112 166.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.114 206.2
BN (mp-984) <1 1 0> <1 0 1> 0.118 135.9
InSb (mp-20012) <1 1 0> <1 1 1> 0.122 309.2
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.125 208.2
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.129 135.9
SiC (mp-8062) <1 1 0> <0 0 1> 0.130 187.3
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.130 135.9
Ag (mp-124) <1 1 0> <1 0 0> 0.130 120.7
Ga2O3 (mp-886) <1 1 1> <0 1 1> 0.135 257.6
InAs (mp-20305) <1 0 0> <1 1 0> 0.142 188.6
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.145 122.9
LiGaO2 (mp-5854) <1 0 0> <0 1 1> 0.152 322.1
AlN (mp-661) <1 0 0> <1 0 0> 0.160 281.7
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.161 135.9
Au (mp-81) <1 1 1> <1 0 0> 0.163 120.7
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.164 188.6
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.168 96.6
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.170 235.7
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.173 187.3
Si (mp-149) <1 0 0> <1 1 0> 0.180 235.7
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.181 257.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
216 98 129 0 0 0
98 324 126 0 0 0
129 126 252 0 0 0
0 0 0 101 0 0
0 0 0 0 118 0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
6.9 -0.9 -3.1 0 0 0
-0.9 4 -1.5 0 0 0
-3.1 -1.5 6.3 0 0 0
0 0 0 9.9 0 0
0 0 0 0 8.4 0
0 0 0 0 0 11.9
Shear Modulus GV
90 GPa
Bulk Modulus KV
167 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
86 GPa
Bulk Modulus KVRH
165 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Si Mn_pv Ni_pv
Final Energy/Atom
-7.2793 eV
Corrected Energy
-87.3514 eV
-87.3514 eV = -87.3514 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 165241
  • 165242
  • 76084

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)