material

Sc2Co3Si

ID:

mp-27319

DOI:

10.17188/1201529


Tags: Scandium cobalt silicon (2/3/1)

Material Details

Final Magnetic Moment
0.071 μB

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

Magnetic Ordering
NM
Formation Energy / Atom
-0.612 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
6.01 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 9966 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

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]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 65.6
BN (mp-984) <0 0 1> <0 0 1> 0.000 21.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.001 196.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.001 21.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.003 284.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.005 284.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.012 195.2
BN (mp-984) <1 0 1> <0 0 1> 0.022 240.4
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.023 260.3
Ag (mp-124) <1 0 0> <1 0 0> 0.024 225.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.026 284.1
ZnO (mp-2133) <1 1 1> <1 0 1> 0.028 347.7
Au (mp-81) <1 0 0> <1 0 0> 0.030 225.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.035 262.2
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.036 86.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.043 112.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.046 284.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.054 153.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.060 87.4
C (mp-66) <1 0 0> <1 0 1> 0.063 217.3
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.064 325.4
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.069 260.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.070 196.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.071 65.6
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.074 150.3
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.075 260.3
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.086 153.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.088 65.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.090 87.4
Al (mp-134) <1 1 0> <1 0 1> 0.093 347.7
AlN (mp-661) <0 0 1> <1 1 0> 0.093 260.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.099 187.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.105 21.9
InAs (mp-20305) <1 0 0> <1 0 1> 0.107 304.2
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.115 304.2
C (mp-66) <1 1 1> <0 0 1> 0.127 21.9
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.128 347.7
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.140 187.8
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.145 300.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.163 338.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.164 338.1
LaF3 (mp-905) <1 0 0> <1 1 0> 0.165 325.4
LaF3 (mp-905) <1 1 0> <1 0 0> 0.165 187.8
SiC (mp-11714) <1 0 1> <1 0 0> 0.182 263.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.185 153.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.185 225.4
BN (mp-984) <1 0 0> <0 0 1> 0.191 153.0
Si (mp-149) <1 1 1> <0 0 1> 0.196 153.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.199 300.6
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.202 260.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
284 80 98 0 0 0
80 284 98 0 0 0
98 98 272 0 0 0
0 0 0 58 0 0
0 0 0 0 58 0
0 0 0 0 0 102
Compliance Tensor Sij (10-12Pa-1)
4.2 -0.8 -1.2 0 0 0
-0.8 4.2 -1.2 0 0 0
-1.2 -1.2 4.6 0 0 0
0 0 0 17.2 0 0
0 0 0 0 17.2 0
0 0 0 0 0 9.8
Shear Modulus GV
81 GPa
Bulk Modulus KV
155 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
155 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
155 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
U2AlCo3 (mp-30176) 0.2639 0.055 3
Nb2Co3Si (mp-10366) 0.2359 0.000 3
Mg2Cu3Si (mp-10746) 0.3078 0.000 3
Mg2SiNi3 (mp-15779) 0.3104 0.000 3
Mn2Co3Ge (mp-22702) 0.3217 0.140 3
TmMn2 (mp-30786) 0.1353 0.033 2
SrZn2 (mp-13365) 0.2741 0.049 2
ErMn2 (mp-913259) 0.1352 0.041 2
MgAg2 (mp-1094121) 0.2952 0.110 2
NdMn2 (mp-569334) 0.2732 0.436 2
Co (mp-1072089) 0.5554 0.199 1
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 Co Si
Final Energy/Atom
-7.1807 eV
Corrected Energy
-86.0268 eV
Uncorrected energy = -86.1688 eV Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV Corrected energy = -86.0268 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 9966
Submitted by
User remarks:
  • Scandium cobalt silicon (2/3/1)

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)