material

Sc2FeSi2

ID:

mp-3618

DOI:

10.17188/1207141


Tags: Discandium iron disilicide Scandium iron silicide (2/1/2) Iron scandium silicon (1/2/2)

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
-0.777 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
4.12 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%)

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]
ZnO (mp-2133) <1 0 0> <1 0 -1> 0.002 157.3
InSb (mp-20012) <1 1 0> <1 0 0> 0.020 187.6
CdTe (mp-406) <1 1 0> <1 0 0> 0.030 187.6
Ni (mp-23) <1 0 0> <1 0 -1> 0.037 196.6
InP (mp-20351) <1 0 0> <1 0 -1> 0.041 354.0
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.047 132.3
Mg (mp-153) <1 0 1> <0 1 0> 0.047 245.3
SiC (mp-11714) <1 0 0> <1 0 -1> 0.057 157.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.059 262.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.070 262.6
CdS (mp-672) <1 0 1> <1 0 -1> 0.073 196.6
Te2W (mp-22693) <1 0 0> <1 0 -1> 0.075 196.6
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.076 132.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.078 262.6
Au (mp-81) <1 0 0> <1 0 0> 0.091 262.6
Ni (mp-23) <1 1 0> <1 0 -1> 0.094 275.3
MoS2 (mp-1434) <1 0 1> <1 0 -1> 0.100 275.3
ZnO (mp-2133) <1 0 1> <1 0 1> 0.104 198.4
GdScO3 (mp-5690) <0 1 1> <1 0 -1> 0.113 275.3
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.114 132.3
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.123 245.3
C (mp-66) <1 1 0> <1 0 1> 0.129 198.4
GaN (mp-804) <1 0 1> <0 1 0> 0.133 245.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.139 300.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.140 300.2
SrTiO3 (mp-4651) <1 1 0> <1 0 -1> 0.145 314.6
DyScO3 (mp-31120) <1 1 0> <1 0 -1> 0.154 314.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.157 262.6
Ag (mp-124) <1 0 0> <1 0 0> 0.158 262.6
Au (mp-81) <1 1 0> <1 0 1> 0.163 198.4
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.165 262.6
CsI (mp-614603) <1 1 0> <1 0 1> 0.181 264.6
GaN (mp-804) <0 0 1> <1 0 -1> 0.182 314.6
SrTiO3 (mp-4651) <0 0 1> <1 0 -1> 0.183 157.3
GaN (mp-804) <1 1 0> <1 0 1> 0.186 264.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.187 300.2
TbScO3 (mp-31119) <1 1 0> <1 0 -1> 0.189 314.6
Mg (mp-153) <1 1 0> <1 0 1> 0.194 264.6
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.209 132.3
C (mp-66) <1 0 0> <1 0 -1> 0.212 314.6
SiC (mp-8062) <1 0 0> <1 1 -1> 0.220 272.2
BN (mp-984) <1 0 0> <1 1 -1> 0.222 272.2
AlN (mp-661) <1 0 0> <1 0 -1> 0.223 78.7
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.227 187.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.228 262.6
InP (mp-20351) <1 1 0> <1 0 1> 0.236 198.4
Ag (mp-124) <1 1 0> <1 0 1> 0.236 198.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.251 112.6
BN (mp-984) <1 0 1> <1 0 1> 0.256 264.6
C (mp-48) <1 1 0> <1 0 -1> 0.267 196.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
198 76 75 0 6 0
76 217 79 0 1 0
75 79 205 0 6 0
0 0 0 80 0 -8
6 1 6 0 86 0
0 0 0 -8 0 84
Compliance Tensor Sij (10-12Pa-1)
6.3 -1.6 -1.7 0 -0.3 0
-1.6 5.7 -1.6 0 0.1 0
-1.7 -1.6 6.2 0 -0.3 0
0 0 0 12.6 0 1.3
-0.3 0.1 -0.3 0 11.6 0
0 0 0 1.3 0 12
Shear Modulus GV
76 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
120 GPa
Elastic Anisotropy
0.11
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 Fe_pv
Final Energy/Atom
-7.1715 eV
Corrected Energy
-71.7148 eV
-71.7148 eV = -71.7148 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 633455
  • 76348
  • 84205
  • 20661

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)