material

Sc2In
ID:

mp-31348
DOI:

10.17188/1205598

Tags: High pressure experimental phase Indium scandium (1/2)

Material Details

Final Magnetic Moment
1.231 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.381 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
4.87 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.004 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
We have not yet calculated a detailed bandstructure for this material

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]
CdS (mp-672) <0 0 1> <0 0 1> 0.001 199.4
C (mp-66) <1 1 1> <0 0 1> 0.001 22.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.001 155.1
Si (mp-149) <1 1 1> <0 0 1> 0.002 155.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.004 22.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.007 88.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.008 66.5
InAs (mp-20305) <1 1 1> <0 0 1> 0.013 66.5
GaSe (mp-1943) <1 0 0> <1 0 1> 0.020 271.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.021 66.5
CaCO3 (mp-3953) <1 0 1> <1 0 1> 0.031 271.7
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.032 165.6
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.033 310.5
Te2W (mp-22693) <0 0 1> <1 1 0> 0.034 110.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.039 66.5
NaCl (mp-22862) <1 0 0> <1 0 1> 0.040 194.1
BN (mp-984) <1 0 0> <1 0 1> 0.040 38.8
AlN (mp-661) <1 0 1> <1 0 0> 0.041 286.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.041 354.6
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.042 349.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.047 159.3
TiO2 (mp-390) <0 0 1> <1 0 1> 0.049 116.4
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.051 194.1
CdS (mp-672) <1 1 0> <1 1 1> 0.054 297.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.057 66.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.058 66.5
AlN (mp-661) <1 1 0> <1 0 0> 0.060 191.2
SiC (mp-11714) <1 0 0> <1 0 1> 0.061 155.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.068 66.5
GaAs (mp-2534) <1 1 1> <1 0 0> 0.080 286.8
Al (mp-134) <1 0 0> <1 0 1> 0.083 194.1
Ge (mp-32) <1 1 1> <1 0 0> 0.085 286.8
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.087 194.1
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.087 286.8
AlN (mp-661) <0 0 1> <0 0 1> 0.091 265.9
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.092 155.3
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.094 194.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.098 155.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.103 199.4
Mg (mp-153) <1 0 0> <1 1 0> 0.104 165.6
Au (mp-81) <1 1 0> <1 1 0> 0.106 220.8
Cu (mp-30) <1 0 0> <1 0 1> 0.107 38.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.111 127.5
BN (mp-984) <0 0 1> <0 0 1> 0.115 22.2
Cu (mp-30) <1 1 0> <1 1 0> 0.116 55.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.119 66.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.119 288.1
C (mp-66) <1 0 0> <1 0 1> 0.120 38.8
AlN (mp-661) <1 0 0> <1 0 0> 0.120 31.9
BN (mp-984) <1 1 1> <1 1 0> 0.122 276.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
121 60 25 0 0 0
60 121 25 0 0 0
25 25 127 0 0 0
0 0 0 40 0 0
0 0 0 0 40 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
11.1 -5.3 -1.1 0 0 0
-5.3 11.1 -1.1 0 0 0
-1.1 -1.1 8.3 0 0 0
0 0 0 25.3 0 0
0 0 0 0 25.3 0
0 0 0 0 0 32.8
Shear Modulus GV
39 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CrCoGe (mp-10394) 0.0027 0.066 3
CoNiSn (mp-20237) 0.0147 0.160 3
FeCoGe (mp-1025047) 0.0432 0.044 3
TiGaPt (mp-22662) 0.0223 0.000 3
MnAlPt (mp-10892) 0.0551 0.057 3
Gd2In (mp-638079) 0.0041 0.000 2
Sm2Tl (mp-319) 0.0027 0.000 2
Tb2In (mp-20608) 0.0063 0.000 2
Gd2Tl (mp-579628) 0.0049 0.000 2
Dy2In (mp-21351) 0.0021 0.000 2
Ti (mp-72) 0.0555 0.000 1
Li (mp-1063005) 0.3639 0.013 1
Hf (mp-1009460) 0.0663 0.042 1
Hg (mp-10861) 0.3383 0.003 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 In_d
Final Energy/Atom
-5.5126 eV
Corrected Energy
-33.0753 eV
-33.0753 eV = -33.0753 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 59522
Submitted by
User remarks:
  • High pressure experimental phase
  • Indium scandium (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)