material

Sc5Sn3

ID:

mp-17695

DOI:

10.17188/1192637


Tags: High pressure experimental phase Scandium stannide (5/3)

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
Non-magnetic
Formation Energy / Atom
-0.682 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
5.10 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
P63/mcm [193]
Hall
-P 6c 2
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.004 258.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.010 61.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.011 61.9
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.027 217.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.044 61.9
InP (mp-20351) <1 1 1> <0 0 1> 0.047 61.9
Mg (mp-153) <0 0 1> <0 0 1> 0.049 61.9
Te2W (mp-22693) <0 1 0> <1 0 1> 0.052 161.2
C (mp-66) <1 0 0> <1 1 1> 0.068 217.5
LiF (mp-1138) <1 0 0> <1 1 1> 0.071 217.5
C (mp-48) <1 0 0> <1 1 0> 0.074 268.1
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.076 206.4
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.078 108.7
CdS (mp-672) <0 0 1> <0 0 1> 0.083 61.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.101 185.8
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.103 108.7
TePb (mp-19717) <1 0 0> <1 1 1> 0.107 217.5
GaN (mp-804) <0 0 1> <0 0 1> 0.113 61.9
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.145 309.6
CdTe (mp-406) <1 0 0> <1 1 1> 0.153 217.5
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.157 103.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.165 268.1
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.167 206.4
LaF3 (mp-905) <1 0 0> <1 1 1> 0.170 108.7
MgO (mp-1265) <1 1 0> <1 0 0> 0.172 51.6
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.172 185.8
InSb (mp-20012) <1 0 0> <1 1 1> 0.173 217.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.175 268.1
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.192 154.8
Al (mp-134) <1 1 0> <1 0 0> 0.197 206.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.198 258.0
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.200 108.7
GaN (mp-804) <1 0 1> <1 1 0> 0.204 268.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.208 268.1
ZnO (mp-2133) <1 0 1> <1 1 0> 0.212 178.7
PbS (mp-21276) <1 1 0> <1 0 0> 0.223 51.6
SiC (mp-11714) <1 0 1> <1 0 0> 0.225 258.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.233 61.9
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.240 108.7
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.241 89.4
CdS (mp-672) <1 0 1> <1 0 0> 0.250 258.0
Cu (mp-30) <1 1 0> <1 0 0> 0.251 206.4
Ni (mp-23) <1 1 0> <1 0 0> 0.278 51.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.316 268.1
ZnO (mp-2133) <1 0 0> <1 0 1> 0.321 241.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.336 185.8
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.350 309.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.351 309.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.362 268.1
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.364 154.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
153 50 31 0 0 0
50 153 31 0 0 0
31 31 126 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
7.5 -2.2 -1.3 0 0 0
-2.2 7.5 -1.3 0 0 0
-1.3 -1.3 8.6 0 0 0
0 0 0 20.7 0 0
0 0 0 0 20.7 0
0 0 0 0 0 19.5
Shear Modulus GV
51 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Hf3Nb2Ga3 (mp-30644) 0.4312 0.000 3
Ca5MnPb3 (mp-680842) 0.6838 0.180 3
Zr3Ti2Ga3 (mp-30676) 0.3637 0.000 3
Er5Sn3 (mp-31385) 0.1053 0.000 2
Ho5Pb3 (mp-30730) 0.1014 0.000 2
Ho5Sn3 (mp-30735) 0.1197 0.000 2
Dy5Pb3 (mp-569760) 0.1117 0.000 2
Sc5Pb3 (mp-510209) 0.0407 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 Sn_d
Final Energy/Atom
-6.1445 eV
Corrected Energy
-98.3126 eV
-98.3126 eV = -98.3126 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 402546
  • 651829
Submitted by
User remarks:
  • High pressure experimental phase
  • Scandium stannide (5/3)

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)