material

Sc(CoSi)2

ID:

mp-4131

DOI:

10.17188/1207880


Tags: Cobalt scandium silicide (2/1/2)

Material Details

Final Magnetic Moment
0.003 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
-0.791 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
5.31 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 624957 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%)

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]
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.002 128.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.007 128.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.009 114.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.009 356.5
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.011 228.1
InP (mp-20351) <1 0 0> <0 0 1> 0.017 71.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.018 156.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.022 156.9
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.027 205.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.033 299.4
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.037 228.1
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.038 114.1
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.047 205.2
C (mp-66) <1 0 0> <0 0 1> 0.052 114.1
BN (mp-984) <0 0 1> <0 0 1> 0.064 114.1
KP(HO2)2 (mp-23959) <1 1 1> <1 0 1> 0.067 155.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.075 128.3
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.076 253.9
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.081 356.5
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.086 128.3
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.094 350.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.095 71.3
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.096 199.6
BN (mp-984) <1 0 1> <0 0 1> 0.125 242.4
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.126 313.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.131 128.3
SiC (mp-7631) <1 1 1> <0 0 1> 0.138 242.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.140 99.8
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.160 253.9
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.163 194.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.178 128.3
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.184 266.2
Mg (mp-153) <0 0 1> <0 0 1> 0.200 156.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.202 14.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.212 128.3
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.215 108.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.216 71.3
C (mp-48) <1 0 1> <1 0 0> 0.220 181.4
Al (mp-134) <1 0 0> <0 0 1> 0.228 128.3
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.246 205.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.253 256.7
GaSe (mp-1943) <1 0 1> <0 0 1> 0.255 270.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.261 326.5
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.268 108.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.269 156.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.270 156.9
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.271 256.7
GaSe (mp-1943) <1 0 0> <0 0 1> 0.272 199.6
GaN (mp-804) <1 0 1> <0 0 1> 0.284 213.9
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.294 153.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
255 117 100 0 0 0
117 255 100 0 0 0
100 100 281 0 0 0
0 0 0 93 0 0
0 0 0 0 93 0
0 0 0 0 0 115
Compliance Tensor Sij (10-12Pa-1)
5.3 -2 -1.2 0 0 0
-2 5.3 -1.2 0 0 0
-1.2 -1.2 4.4 0 0 0
0 0 0 10.8 0 0
0 0 0 0 10.8 0
0 0 0 0 0 8.7
Shear Modulus GV
92 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
89 GPa
Bulk Modulus KR
158 GPa
Shear Modulus GVRH
90 GPa
Bulk Modulus KVRH
159 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Pr(GeRh)2 (mp-2896) 0.0428 0.000 3
Th(CrGe)2 (mp-3447) 0.0156 0.221 3
Lu(CoGe)2 (mp-571552) 0.0473 0.000 3
Np(MnGe)2 (mp-21133) 0.0379 0.268 3
Nd(GeRh)2 (mp-4920) 0.0500 0.000 3
La3Cu4(P2O)2 (mp-6309) 0.5585 0.000 4
SrIn4 (mp-22466) 0.2398 0.010 2
EuAl4 (mp-582799) 0.2397 0.000 2
SrAl4 (mp-2775) 0.1408 0.000 2
BaAl4 (mp-1903) 0.1538 0.000 2
RbIn4 (mp-21477) 0.2131 0.000 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 Co Si
Final Energy/Atom
-7.0700 eV
Corrected Energy
-35.3500 eV
-35.3500 eV = -35.3500 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 624957
  • 624959
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User remarks:
  • Cobalt scandium silicide (2/1/2)

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)