material

ScZn
ID:

mp-11566
DOI:

10.17188/1188071

Tags: High pressure experimental phase Scandium zinc (1/1)

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
-0.374 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
4.85 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
LaF3 (mp-905) <0 0 1> <1 1 1> 0.001 136.6
GaN (mp-804) <1 1 0> <1 1 0> 0.002 175.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.006 175.3
TiO2 (mp-390) <1 1 1> <1 0 0> 0.009 270.4
Si (mp-149) <1 1 0> <1 1 0> 0.011 127.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.013 90.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.014 127.5
SiC (mp-11714) <1 1 0> <1 0 0> 0.014 270.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.015 146.5
C (mp-66) <1 0 0> <1 0 0> 0.032 101.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.034 202.8
C (mp-66) <1 1 0> <1 1 0> 0.036 143.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.037 56.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.038 58.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.039 127.5
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.040 225.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.041 112.7
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.042 281.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.043 58.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.046 127.5
GaN (mp-804) <1 1 1> <1 0 0> 0.051 304.2
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.054 281.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.054 175.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.057 302.7
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.058 273.2
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.064 101.4
Mg (mp-153) <1 1 0> <1 1 0> 0.064 175.3
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.066 127.5
Te2W (mp-22693) <0 1 0> <1 0 0> 0.073 326.7
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.078 90.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.084 95.6
Mg (mp-153) <0 0 1> <1 1 1> 0.085 78.1
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.085 326.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.090 127.5
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.095 101.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.096 175.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.097 47.8
GaSe (mp-1943) <0 0 1> <1 1 0> 0.099 63.7
Ag (mp-124) <1 1 1> <1 0 0> 0.105 236.6
AlN (mp-661) <0 0 1> <1 1 1> 0.106 58.5
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.118 127.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.119 146.5
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.125 270.4
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.128 156.1
Mg (mp-153) <1 1 1> <1 0 0> 0.129 304.2
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.132 112.7
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.132 111.5
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.141 281.7
PbS (mp-21276) <1 1 1> <1 1 1> 0.142 253.7
CdS (mp-672) <1 1 0> <1 0 0> 0.144 247.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
101 62 62 0 0 0
62 101 62 0 0 0
62 62 101 0 0 0
0 0 0 65 0 0
0 0 0 0 65 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
18.4 -7 -7 0 0 0
-7 18.4 -7 0 0 0
-7 -7 18.4 0 0 0
0 0 0 15.4 0 0
0 0 0 0 15.4 0
0 0 0 0 0 15.4
Shear Modulus GV
47 GPa
Bulk Modulus KV
75 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
75 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
75 GPa
Elastic Anisotropy
1.94
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.060 3
YbPrPd2 (mp-981530) 0.0000 0.015 3
YTmAl2 (mp-980662) 0.0000 0.021 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.206 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.131 2
ScCu (mp-1169) 0.0000 0.000 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 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 Zn
Final Energy/Atom
-4.1777 eV
Corrected Energy
-8.3554 eV
-8.3554 eV = -8.3554 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 106041
Submitted by
User remarks:
  • High pressure experimental phase
  • Scandium zinc (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)