material

Mn5SiC

ID:

mp-18468

DOI:

10.17188/1193121


Tags: Manganese silicide carbide (5/1/1) High pressure experimental phase

Material Details

Final Magnetic Moment
-0.036 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.176 eV

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

Energy Above Hull / Atom
0.041 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
7.14 g/cm3

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

Decomposes To
Mn3Si + Mn23C6 + C
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
Cmcm [63]
Hall
-C 2c 2
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 ↑ ↓

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]
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.009 175.8
AlN (mp-661) <1 1 0> <1 0 1> 0.019 108.3
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.025 117.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.026 224.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.035 149.8
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.095 234.4
BN (mp-984) <0 0 1> <1 1 1> 0.097 246.2
LiNbO3 (mp-3731) <1 0 1> <0 1 0> 0.098 234.4
C (mp-48) <1 1 1> <0 1 0> 0.104 234.4
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.105 293.1
CsI (mp-614603) <1 1 0> <0 1 0> 0.115 175.8
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.144 312.8
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.144 175.8
C (mp-66) <1 1 0> <1 0 1> 0.160 108.3
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.175 216.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.184 312.8
C (mp-48) <0 0 1> <1 1 0> 0.185 95.1
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.186 285.3
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.189 285.3
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.191 156.4
C (mp-48) <1 0 0> <0 1 0> 0.192 58.6
SiC (mp-11714) <1 1 0> <1 0 1> 0.203 108.3
BN (mp-984) <1 0 0> <0 1 0> 0.207 58.6
GaN (mp-804) <0 0 1> <1 1 0> 0.216 285.3
SiC (mp-7631) <1 0 0> <0 1 0> 0.220 234.4
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.221 108.3
SiC (mp-11714) <1 0 0> <0 0 1> 0.227 156.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.228 95.1
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.247 234.4
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.252 108.3
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.281 224.7
MgO (mp-1265) <1 1 0> <0 1 0> 0.288 234.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.289 224.7
BN (mp-984) <1 1 1> <0 1 0> 0.305 234.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.306 312.8
Al (mp-134) <1 1 1> <1 0 0> 0.309 224.7
CsI (mp-614603) <1 0 0> <0 0 1> 0.320 312.8
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.332 216.5
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.336 108.3
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.358 95.1
SiC (mp-11714) <1 0 1> <0 1 0> 0.361 293.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.373 156.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.391 299.6
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.392 108.3
AlN (mp-661) <1 0 0> <0 1 0> 0.407 234.4
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.425 175.8
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.437 285.3
Ag (mp-124) <1 1 0> <1 0 1> 0.444 216.5
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.460 216.5
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.476 224.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
350 133 134 0 0 0
133 454 149 0 0 0
134 149 355 0 0 0
0 0 0 146 0 0
0 0 0 0 65 0
0 0 0 0 0 139
Compliance Tensor Sij (10-12Pa-1)
3.5 -0.7 -1 0 0 0
-0.7 2.7 -0.9 0 0 0
-1 -0.9 3.6 0 0 0
0 0 0 6.8 0 0
0 0 0 0 15.3 0
0 0 0 0 0 7.2
Shear Modulus GV
120 GPa
Bulk Modulus KV
221 GPa
Shear Modulus GR
109 GPa
Bulk Modulus KR
218 GPa
Shear Modulus GVRH
114 GPa
Bulk Modulus KVRH
219 GPa
Elastic Anisotropy
0.50
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ta6S (mp-27467) 0.6211 0.004 2
Ta6S (mp-558552) 0.5892 0.005 2
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
None
U Values
--
Pseudopotentials
VASP PAW: C Si Mn_pv
Final Energy/Atom
-8.8110 eV
Corrected Energy
-246.7077 eV
-246.7077 eV = -246.7077 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23505
Submitted by
User remarks:
  • Manganese silicide carbide (5/1/1)
  • High pressure experimental phase

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)