material

ScMnSi

ID:

mp-9550

DOI:

10.17188/1313326


Tags: Scandium manganese silicide (1/1/1)

Material Details

Final Magnetic Moment
2.111 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-0.601 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
4.51 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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Electronic Structure

Band Structure and Density of States

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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <0 0 1> <0 0 1> 0.000 36.9
AlN (mp-661) <0 0 1> <0 0 1> 0.012 110.7
GaSe (mp-1943) <1 0 1> <1 0 0> 0.032 275.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.032 258.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.033 332.0
TiO2 (mp-390) <1 0 1> <1 0 0> 0.042 200.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.054 175.2
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.062 184.4
CdS (mp-672) <1 0 1> <1 0 0> 0.063 325.4
NaCl (mp-22862) <1 0 0> <1 1 0> 0.072 130.1
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.072 175.2
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.074 130.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.087 175.2
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.087 303.5
TiO2 (mp-390) <0 0 1> <1 1 0> 0.090 43.4
Ni (mp-23) <1 1 1> <0 0 1> 0.090 147.5
GaN (mp-804) <1 1 1> <1 0 0> 0.095 275.4
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.096 222.9
Al (mp-134) <1 0 0> <1 1 0> 0.097 130.1
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.105 130.1
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.109 216.8
SiC (mp-11714) <1 0 0> <1 0 1> 0.109 312.0
Ag (mp-124) <1 1 0> <1 0 1> 0.112 267.5
Cu (mp-30) <1 0 0> <1 1 0> 0.118 130.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.124 150.2
GaP (mp-2490) <1 1 1> <1 1 0> 0.124 260.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.136 75.1
SiC (mp-7631) <0 0 1> <1 1 0> 0.137 216.8
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.138 170.8
SiC (mp-11714) <0 0 1> <1 1 0> 0.143 216.8
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.151 260.2
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.152 130.1
GaSe (mp-1943) <0 0 1> <1 0 0> 0.155 25.0
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.164 260.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.164 150.2
Al (mp-134) <1 1 0> <0 0 1> 0.169 184.4
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.170 100.1
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.171 130.1
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.173 184.4
GaN (mp-804) <0 0 1> <1 1 0> 0.176 216.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.180 36.9
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.189 175.2
Au (mp-81) <1 1 0> <1 0 1> 0.190 267.5
NaCl (mp-22862) <1 1 0> <0 0 1> 0.191 184.4
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.201 312.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.210 110.7
Mg (mp-153) <1 0 1> <1 0 1> 0.211 222.9
C (mp-66) <1 1 0> <1 1 1> 0.212 284.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.216 175.2
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.216 225.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
224 62 89 0 0 -1
62 225 89 0 0 0
89 89 146 0 0 -0
0 0 0 101 0 0
0 0 0 0 101 0
-1 0 -0 0 0 81
Compliance Tensor Sij (10-12Pa-1)
5.9 -0.3 -3.4 0 0 0.1
-0.3 5.9 -3.4 0 0 0
-3.4 -3.4 11 0 0 0
0 0 0 9.9 0 0
0 0 0 0 9.9 0
0.1 0 0 0 0 12.4
Shear Modulus GV
80 GPa
Bulk Modulus KV
119 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
118 GPa
Elastic Anisotropy
0.80
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiPrGe (mp-8481) 0.1088 0.000 3
NdAlPd (mp-976368) 0.0583 0.000 3
ScMnGe (mp-1079729) 0.0636 0.000 3
CeAlCu (mp-1079868) 0.0903 0.000 3
PrAlPd (mp-1080703) 0.0990 0.000 3
Ho3Mn3Ga2Si (mp-567416) 0.4219 0.112 4
Lu3Mn3Ga2Si (mp-568631) 0.3991 0.072 4
Y3Al3NiGe2 (mp-10209) 0.3285 0.000 4
Er3Al3NiGe2 (mp-12388) 0.3194 0.000 4
U3Al3NiRu2 (mp-1080528) 0.2234 0.088 4
Fe2P (mp-778) 0.4632 0.001 2
Pu2Co (mp-20026) 0.5105 0.144 2
BaI2 (mp-568536) 0.4654 0.006 2
BaCl2 (mp-567680) 0.4542 0.030 2
Co2As (mp-1079254) 0.5295 0.071 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: Sc_sv Mn_pv Si
Final Energy/Atom
-7.5975 eV
Corrected Energy
-68.1647 eV
Uncorrected energy = -68.3777 eV Composition-based energy adjustment (0.071 eV/atom x 3.0 atoms) = 0.2130 eV Corrected energy = -68.1647 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 86369
Submitted by
User remarks:
  • Scandium manganese silicide (1/1/1)

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)