material

ScZn12

ID:

mp-11567

DOI:

10.17188/1188072


Tags: Scandium zinc (1/12)

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
-0.124 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
6.86 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ag (mp-124) <1 0 0> <0 0 1> 0.002 156.1
Au (mp-81) <1 0 0> <0 0 1> 0.004 156.1
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.008 312.3
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.013 192.9
Mg (mp-153) <0 0 1> <1 0 0> 0.018 272.8
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.019 272.8
WS2 (mp-224) <0 0 1> <1 0 0> 0.019 272.8
Cu (mp-30) <1 1 1> <1 0 0> 0.020 45.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.021 78.1
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.021 136.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.025 156.1
Au (mp-81) <1 1 1> <1 0 0> 0.029 90.9
C (mp-48) <0 0 1> <1 0 0> 0.031 136.4
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.032 272.8
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.033 318.3
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.034 45.5
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.034 202.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.035 136.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.037 272.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.039 78.1
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.050 156.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.055 318.3
CsI (mp-614603) <1 0 0> <0 0 1> 0.056 312.3
CdS (mp-672) <1 0 0> <1 1 0> 0.057 257.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.058 78.1
GaP (mp-2490) <1 1 1> <1 0 0> 0.058 318.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.060 318.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.060 78.1
GaN (mp-804) <1 0 1> <1 1 0> 0.065 192.9
Ag (mp-124) <1 1 1> <1 0 0> 0.066 90.9
Te2W (mp-22693) <0 1 0> <1 0 0> 0.080 272.8
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.085 318.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.087 312.3
SiC (mp-8062) <1 1 0> <1 0 1> 0.091 271.0
Cu (mp-30) <1 0 0> <1 0 0> 0.091 318.3
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.091 271.0
AlN (mp-661) <0 0 1> <1 0 0> 0.093 318.3
InAs (mp-20305) <1 1 0> <1 0 1> 0.094 271.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.100 312.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.108 318.3
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.109 321.5
C (mp-48) <1 0 1> <1 1 1> 0.109 101.1
C (mp-48) <1 0 0> <1 1 0> 0.112 192.9
SiC (mp-11714) <1 1 0> <1 0 1> 0.114 271.0
CdSe (mp-2691) <1 1 0> <1 0 1> 0.116 271.0
PbSe (mp-2201) <1 1 1> <1 0 0> 0.118 136.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.129 136.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.130 136.4
GaSb (mp-1156) <1 1 0> <1 0 1> 0.132 271.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.134 192.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
132 53 53 0 0 0
53 155 38 0 0 0
53 38 155 0 0 0
0 0 0 41 0 0
0 0 0 0 52 0
0 0 0 0 0 52
Compliance Tensor Sij (10-12Pa-1)
9.7 -2.7 -2.7 0 0 0
-2.7 7.6 -1 0 0 0
-2.7 -1 7.6 0 0 0
0 0 0 24.4 0 0
0 0 0 0 19.3 0
0 0 0 0 0 19.3
Shear Modulus GV
49 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
81 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
81 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Zn
Final Energy/Atom
-1.7852 eV
Corrected Energy
-23.2073 eV
-23.2073 eV = -23.2073 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 106042

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)