material

ScSi
ID:

mp-9969
DOI:

10.17188/1317065

Tags: Scandium silicide (1/1)

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
-0.838 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
3.34 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 42946 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) <1 0 0> <0 1 1> 0.006 84.6
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.019 215.1
Ni (mp-23) <1 1 1> <1 0 0> 0.025 254.3
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.042 293.6
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.044 215.1
Cu (mp-30) <1 1 1> <0 1 0> 0.047 337.7
PbS (mp-21276) <1 1 1> <1 1 0> 0.054 313.5
Ni (mp-23) <1 0 0> <0 0 1> 0.065 198.2
CdS (mp-672) <1 1 1> <1 1 0> 0.070 156.7
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.072 53.8
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.073 268.9
C (mp-48) <0 0 1> <1 1 0> 0.094 78.4
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.100 278.9
Bi2Se3 (mp-541837) <1 0 0> <0 1 0> 0.102 249.6
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.105 53.8
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.105 117.4
GaN (mp-804) <1 0 1> <0 1 0> 0.113 308.3
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.119 215.1
NaCl (mp-22862) <1 1 1> <0 1 1> 0.121 169.1
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.123 195.9
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.132 215.1
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.134 234.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.135 79.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.137 317.2
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.147 317.2
SiC (mp-11714) <1 0 0> <0 0 1> 0.166 158.6
LiNbO3 (mp-3731) <1 0 0> <0 1 1> 0.167 295.9
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.179 176.2
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.182 190.9
MgO (mp-1265) <1 1 1> <0 1 1> 0.187 126.8
Te2W (mp-22693) <1 0 0> <0 0 1> 0.190 198.2
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.192 190.9
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.194 337.7
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.196 337.7
AlN (mp-661) <0 0 1> <0 1 0> 0.198 102.8
CdS (mp-672) <1 0 1> <0 0 1> 0.198 198.2
ZnSe (mp-1190) <1 1 1> <0 1 1> 0.199 169.1
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.203 234.9
LaAlO3 (mp-2920) <1 1 1> <0 1 0> 0.206 249.6
Ag (mp-124) <1 0 0> <1 0 0> 0.208 290.7
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.211 215.1
InSb (mp-20012) <1 1 1> <0 1 0> 0.214 308.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.216 317.2
AlN (mp-661) <1 1 0> <1 0 1> 0.221 53.8
CdTe (mp-406) <1 1 1> <0 1 0> 0.235 308.3
Fe2O3 (mp-24972) <1 1 1> <0 1 0> 0.237 249.6
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.243 334.5
SiC (mp-8062) <1 1 1> <1 1 0> 0.247 195.9
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.247 215.1
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.249 234.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
172 43 76 0 0 0
43 235 32 0 0 0
76 32 203 0 0 0
0 0 0 47 0 0
0 0 0 0 113 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
7.2 -1 -2.5 0 0 0
-1 4.5 -0.3 0 0 0
-2.5 -0.3 5.9 0 0 0
0 0 0 21.3 0 0
0 0 0 0 8.8 0
0 0 0 0 0 16.9
Shear Modulus GV
74 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
101 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
0.64
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Hf2NiP (mp-5918) 0.3862 0.000 3
Zr2CoP (mp-29152) 0.4789 0.000 3
Zr2NiP (mp-29153) 0.4611 0.000 3
Hf2CoP (mp-29154) 0.3851 0.000 3
Ba2PtAu (mp-675690) 0.6912 0.003 3
SrCa2In2Ge (mp-619206) 0.4420 0.106 4
NdGe (mp-663) 0.0782 0.000 2
PrGe (mp-511) 0.0974 0.000 2
SmGe (mp-972521) 0.0728 0.000 2
GdGe (mp-19918) 0.0799 0.000 2
GdGe (mp-1068001) 0.0703 0.000 2
Si (mp-1001113) 0.6823 0.488 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 Si
Final Energy/Atom
-6.7155 eV
Corrected Energy
-26.7201 eV
Uncorrected energy = -26.8621 eV Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV Corrected energy = -26.7201 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 651815
  • 42946
  • 651821
Submitted by
User remarks:
  • Scandium silicide (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)