material

BaZn

ID:

mp-902

DOI:

10.17188/1312922


Tags: Barium 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
Unknown
Formation Energy / Atom
-0.163 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
4.81 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 ↑ ↓

  • 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]
InAs (mp-20305) <1 0 0> <1 0 0> 0.000 152.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.000 216.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.000 152.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.000 216.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.000 88.3
C (mp-48) <0 0 1> <1 1 1> 0.001 206.0
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.001 88.3
C (mp-66) <1 1 0> <1 1 0> 0.002 72.1
C (mp-66) <1 1 1> <1 1 1> 0.002 88.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.003 264.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.004 152.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.004 305.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.004 216.2
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.005 206.0
Mg (mp-153) <1 1 1> <1 0 0> 0.005 271.8
SiC (mp-11714) <1 1 0> <1 1 0> 0.006 216.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.007 152.9
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.007 216.2
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.009 206.0
Si (mp-149) <1 1 1> <1 1 1> 0.010 206.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.011 135.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.017 135.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.018 152.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.019 152.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.019 264.3
BN (mp-984) <0 0 1> <1 1 1> 0.023 88.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.024 96.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.027 152.9
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.027 72.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.028 305.8
CdSe (mp-2691) <1 1 0> <1 1 0> 0.028 216.2
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.030 339.7
GaN (mp-804) <0 0 1> <1 1 1> 0.031 117.7
C (mp-48) <1 1 1> <1 1 0> 0.034 168.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.035 88.3
BN (mp-984) <1 0 0> <1 0 0> 0.039 288.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.039 152.9
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.040 152.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.040 216.2
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.041 322.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.052 152.9
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.054 88.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.057 152.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.058 220.8
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.059 168.2
PbSe (mp-2201) <1 1 0> <1 1 0> 0.059 216.2
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.060 312.3
Te2W (mp-22693) <0 1 1> <1 1 0> 0.061 288.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.064 84.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.065 135.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
38 12 12 0 0 0
12 38 12 0 0 0
12 12 38 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
31 -7.4 -7.4 0 0 0
-7.4 31 -7.4 0 0 0
-7.4 -7.4 31 0 0 0
0 0 0 62.6 0 0
0 0 0 0 62.6 0
0 0 0 0 0 62.6
Shear Modulus GV
15 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Zn Ba_sv
Final Energy/Atom
-1.7624 eV
Corrected Energy
-3.5247 eV
-3.5247 eV = -3.5247 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58682
  • 616171

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)