material

ScZn3

ID:

mp-862260

DOI:

10.17188/1309386


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
-0.304 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
6.03 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]
Cu (mp-30) <1 1 1> <0 0 1> 0.000 90.7
CdSe (mp-2691) <1 0 0> <1 1 0> 0.002 269.8
YVO4 (mp-19133) <1 1 0> <1 1 1> 0.003 325.0
Au (mp-81) <1 1 1> <0 0 1> 0.004 30.2
GaSb (mp-1156) <1 0 0> <1 1 0> 0.006 269.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.006 211.6
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.009 314.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.009 311.5
Mg (mp-153) <1 0 1> <1 0 0> 0.012 207.7
GaSe (mp-1943) <1 1 0> <1 0 0> 0.012 233.6
PbSe (mp-2201) <1 0 0> <1 1 0> 0.016 269.8
Ni (mp-23) <1 0 0> <0 0 1> 0.020 272.0
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.021 207.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.023 211.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.024 120.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.026 120.9
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.028 269.8
Ag (mp-124) <1 1 1> <0 0 1> 0.029 30.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.030 269.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.030 269.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.033 90.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.036 134.9
InAs (mp-20305) <1 0 0> <1 1 0> 0.036 269.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.036 311.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.037 224.8
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.046 211.6
Cu (mp-30) <1 0 0> <0 0 1> 0.058 211.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.059 90.7
GaN (mp-804) <1 0 1> <1 0 0> 0.059 207.7
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.070 269.8
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.072 159.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.072 241.8
CdSe (mp-2691) <1 1 0> <1 1 0> 0.073 269.8
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.088 207.7
Ag (mp-124) <1 1 0> <0 0 1> 0.091 120.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.092 269.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.093 77.9
SiC (mp-7631) <1 1 0> <1 1 1> 0.093 162.5
CdS (mp-672) <1 1 0> <1 0 1> 0.096 199.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.096 241.8
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.101 318.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.104 211.6
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.118 90.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.122 269.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.122 207.7
BN (mp-984) <1 0 1> <1 1 1> 0.122 162.5
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.126 311.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.131 337.4
MgO (mp-1265) <1 1 0> <0 0 1> 0.134 181.3
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.135 159.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
97 82 45 0 0 0
82 97 45 0 0 0
45 45 160 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
36.5 -30 -1.8 0 0 0
-30 36.5 -1.8 0 0 0
-1.8 -1.8 7.2 0 0 0
0 0 0 23.6 0 0
0 0 0 0 23.6 0
0 0 0 0 0 132.9
Shear Modulus GV
31 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
77 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
5.19
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Zn
Final Energy/Atom
-2.8409 eV
Corrected Energy
-22.7274 eV
-22.7274 eV = -22.7274 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)