material

ScZn2

ID:

mp-13503

DOI:

10.17188/1189631


Tags: Scandium zinc (1/2) - C14

Material Details

Final Magnetic Moment
0.001 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
-0.340 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
5.69 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/mmc [194]
Hall
-P 6c 2c
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 ↑ ↓

  • 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]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.004 289.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.010 169.1
CdS (mp-672) <0 0 1> <0 0 1> 0.011 289.8
GaN (mp-804) <1 1 1> <1 1 1> 0.013 244.0
GaN (mp-804) <0 0 1> <0 0 1> 0.024 169.1
Mg (mp-153) <1 0 0> <1 0 0> 0.029 134.5
C (mp-66) <1 1 1> <0 0 1> 0.029 289.8
C (mp-48) <1 1 1> <1 0 0> 0.031 134.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.038 289.8
ZnO (mp-2133) <1 1 1> <1 0 1> 0.039 254.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.041 179.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.045 169.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.046 169.1
C (mp-66) <1 1 0> <1 0 1> 0.052 254.7
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.056 254.7
Fe2O3 (mp-24972) <1 1 0> <1 1 1> 0.060 244.0
ZnO (mp-2133) <1 1 0> <1 0 0> 0.066 89.7
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.076 48.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.086 193.2
GaN (mp-804) <1 0 0> <1 0 0> 0.089 134.5
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.089 134.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.089 233.0
C (mp-48) <0 0 1> <1 1 0> 0.092 233.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.096 169.1
Mg (mp-153) <0 0 1> <0 0 1> 0.098 169.1
Ni (mp-23) <1 1 0> <1 1 0> 0.102 155.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.102 314.0
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.104 203.7
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.106 224.2
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.106 313.9
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.109 162.7
Al (mp-134) <1 1 0> <1 0 1> 0.121 254.7
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.125 289.8
Ni (mp-23) <1 0 0> <1 0 1> 0.127 305.6
Cu (mp-30) <1 1 1> <0 0 1> 0.137 289.8
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.138 305.6
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.138 305.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.139 169.1
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.140 269.1
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.142 254.7
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.146 305.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.148 144.9
SiC (mp-11714) <1 1 0> <1 0 0> 0.159 269.1
SiC (mp-7631) <1 1 0> <0 0 1> 0.160 241.5
C (mp-48) <1 1 0> <1 0 0> 0.160 134.5
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.170 305.6
Cu (mp-30) <1 1 0> <1 0 1> 0.175 254.7
BN (mp-984) <1 0 1> <0 0 1> 0.180 217.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.190 155.3
BN (mp-984) <0 0 1> <0 0 1> 0.198 72.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
148 52 46 0 0 0
52 148 46 0 0 0
46 46 147 0 0 0
0 0 0 47 0 0
0 0 0 0 47 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
8.2 -2.3 -1.9 0 0 0
-2.3 8.2 -1.9 0 0 0
-1.9 -1.9 8 0 0 0
0 0 0 21.4 0 0
0 0 0 0 21.4 0
0 0 0 0 0 20.9
Shear Modulus GV
48 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
0.01
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Zn
Final Energy/Atom
-3.2980 eV
Corrected Energy
-39.5765 eV
-39.5765 eV = -39.5765 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 55576

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)