material

Sc2CoSi2

ID:

mp-9902

DOI:

10.17188/1316956


Tags: Scandium cobalt silicide (2/1/2)

Material Details

Final Magnetic Moment
-0.000 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
-0.841 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
4.21 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.022 131.6
GdScO3 (mp-5690) <0 1 1> <1 0 -1> 0.027 272.9
CdS (mp-672) <0 0 1> <1 0 0> 0.029 261.6
SrTiO3 (mp-4651) <1 1 0> <1 0 -1> 0.030 311.9
SrTiO3 (mp-4651) <0 0 1> <1 0 -1> 0.033 155.9
Au (mp-81) <1 1 0> <1 0 1> 0.040 197.4
ZnO (mp-2133) <1 0 0> <1 0 -1> 0.047 155.9
CsI (mp-614603) <1 1 0> <1 0 1> 0.048 263.2
GaN (mp-804) <1 1 0> <1 0 1> 0.056 263.2
InSb (mp-20012) <1 1 0> <1 0 0> 0.057 186.8
CdTe (mp-406) <1 1 0> <1 0 0> 0.060 186.8
CsI (mp-614603) <1 0 0> <1 0 -1> 0.076 311.9
C (mp-66) <1 1 0> <1 0 1> 0.076 197.4
Mg (mp-153) <1 1 0> <1 0 1> 0.078 263.2
Ag (mp-124) <1 1 0> <1 0 1> 0.079 197.4
Ni (mp-23) <1 0 0> <1 0 -1> 0.086 194.9
BN (mp-984) <1 0 1> <1 0 0> 0.099 261.6
InP (mp-20351) <1 0 0> <1 0 -1> 0.104 350.8
MoS2 (mp-1434) <1 0 1> <1 0 -1> 0.107 272.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.109 261.6
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.112 245.3
Mg (mp-153) <1 0 1> <0 1 0> 0.112 245.3
BaTiO3 (mp-5986) <1 0 0> <1 0 -1> 0.131 116.9
Mg (mp-153) <0 0 1> <1 0 0> 0.140 261.6
Mg (mp-153) <1 0 0> <1 0 0> 0.141 149.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.143 298.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.144 298.9
BN (mp-984) <1 0 0> <1 1 -1> 0.150 271.8
TbScO3 (mp-31119) <0 1 1> <1 0 -1> 0.152 272.9
SiC (mp-8062) <1 0 0> <1 1 -1> 0.155 271.8
GaN (mp-804) <1 0 1> <0 1 0> 0.161 245.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.169 195.5
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.170 186.8
Au (mp-81) <1 0 0> <1 0 0> 0.193 261.6
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.194 131.6
Mg (mp-153) <1 1 1> <1 0 -1> 0.198 272.9
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.201 131.6
C (mp-48) <1 0 0> <1 1 0> 0.201 269.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.202 261.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.203 261.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.227 261.6
Ag (mp-124) <1 0 0> <1 0 0> 0.228 261.6
DyScO3 (mp-31120) <1 1 0> <1 0 -1> 0.231 311.9
ZnO (mp-2133) <0 0 1> <1 0 -1> 0.234 350.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.237 112.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.239 261.6
ZnO (mp-2133) <1 0 1> <1 0 1> 0.250 197.4
C (mp-48) <0 0 1> <1 0 0> 0.251 336.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.256 261.6
CdS (mp-672) <1 0 0> <1 0 -1> 0.256 311.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
217 81 67 0 2 0
81 221 78 0 -2 0
67 78 214 0 7 0
0 0 0 85 0 -4
2 -2 7 0 77 0
0 0 0 -4 0 85
Compliance Tensor Sij (10-12Pa-1)
5.6 -1.6 -1.2 0 0 0
-1.6 5.7 -1.6 0 0.3 0
-1.2 -1.6 5.6 0 -0.5 0
0 0 0 11.8 0 0.6
0 0.3 -0.5 0 13 0
0 0 0 0.6 0 11.8
Shear Modulus GV
78 GPa
Bulk Modulus KV
123 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
122 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
123 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: Si Sc_sv Co
Final Energy/Atom
-6.9654 eV
Corrected Energy
-69.6536 eV
-69.6536 eV = -69.6536 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 624952
  • 41746

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)