material

Sc(FeSi)2

ID:

mp-505554

DOI:

10.17188/1262586


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

Material Details

Final Magnetic Moment
0.459 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-0.656 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
5.39 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
Pbcm [57]
Hall
-P 2c 2b
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 402545 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Plane
* Semimetal
Enforced Semimetal with Line or Plane 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]
Ge (mp-32) <1 1 0> <0 0 1> 0.003 140.8
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.013 185.6
GaAs (mp-2534) <1 1 0> <0 0 1> 0.015 140.8
SiC (mp-7631) <0 0 1> <1 1 0> 0.015 257.5
SiC (mp-11714) <0 0 1> <1 1 0> 0.017 257.5
LiF (mp-1138) <1 1 0> <0 0 1> 0.023 70.4
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.025 111.4
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.028 281.6
SiC (mp-11714) <1 0 1> <0 1 0> 0.030 259.8
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.031 281.6
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.039 140.8
WS2 (mp-224) <1 0 0> <1 0 0> 0.039 315.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.067 263.0
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.089 222.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.089 281.6
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.094 257.5
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.097 281.6
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.099 316.5
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.099 111.4
Ag (mp-124) <1 0 0> <0 1 0> 0.101 222.7
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.104 257.5
BN (mp-984) <1 0 0> <0 1 1> 0.105 153.5
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.107 105.6
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.112 126.6
Ni (mp-23) <1 1 0> <0 0 1> 0.113 35.2
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.124 296.9
LaF3 (mp-905) <1 1 0> <0 1 0> 0.130 185.6
InSb (mp-20012) <1 0 0> <0 1 0> 0.134 222.7
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.151 281.6
Al (mp-134) <1 0 0> <1 1 1> 0.154 146.8
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.158 281.6
CdTe (mp-406) <1 0 0> <0 1 0> 0.160 222.7
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.164 146.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.181 140.8
C (mp-48) <0 0 1> <0 0 1> 0.182 105.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.183 140.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.188 176.0
Al (mp-134) <1 1 1> <0 0 1> 0.190 140.8
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.197 257.5
BN (mp-984) <0 0 1> <0 1 1> 0.202 153.5
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.208 148.5
GaN (mp-804) <1 1 1> <0 1 0> 0.211 185.6
PbS (mp-21276) <1 1 1> <1 0 0> 0.214 315.6
Au (mp-81) <1 0 0> <0 1 0> 0.216 222.7
LiTaO3 (mp-3666) <1 1 0> <1 0 1> 0.229 126.6
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.233 185.6
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.251 193.1
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.252 220.1
Al (mp-134) <1 1 0> <0 0 1> 0.256 70.4
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.261 293.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
341 108 84 0 0 0
108 350 62 0 0 0
84 62 352 0 0 0
0 0 0 81 0 0
0 0 0 0 107 0
0 0 0 0 0 111
Compliance Tensor Sij (10-12Pa-1)
3.4 -0.9 -0.6 0 0 0
-0.9 3.2 -0.3 0 0 0
-0.6 -0.3 3.1 0 0 0
0 0 0 12.3 0 0
0 0 0 0 9.4 0
0 0 0 0 0 9
Shear Modulus GV
112 GPa
Bulk Modulus KV
172 GPa
Shear Modulus GR
108 GPa
Bulk Modulus KR
172 GPa
Shear Modulus GVRH
110 GPa
Bulk Modulus KVRH
172 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Hf(FeSi)2 (mp-504741) 0.1657 0.024 3
LiYbGe2 (mp-11944) 0.6507 0.000 3
LiCeGe2 (mp-20428) 0.6393 0.000 3
LiPrGe2 (mp-865658) 0.6475 0.000 3
LiCaGe2 (mp-13917) 0.6660 0.000 3
HfPd (mp-1007692) 0.6563 0.000 2
HfPt (mp-1007691) 0.6785 0.000 2
ZrPd (mp-13495) 0.6629 0.000 2
Mg2Si3 (mp-1073157) 0.6862 0.235 2
Rb (mp-640416) 0.7491 0.057 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 Fe_pv Si
Final Energy/Atom
-7.4795 eV
Corrected Energy
-149.5905 eV
-149.5905 eV = -149.5905 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 87157
  • 402545
  • 633456
Submitted by
User remarks:
  • Scandium iron silicide (1/2/2)

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)