material

ZnBi3

ID:

mp-971718

DOI:

10.17188/1313590


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
0.178 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.178 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
9.90 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Bi + Zn
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]
C (mp-48) <0 0 1> <0 0 1> -0.051 127.3
Ni (mp-23) <1 1 1> <0 0 1> -0.050 127.3
Ga2O3 (mp-886) <1 0 1> <0 0 1> -0.008 229.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.002 127.3
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.002 138.1
CdS (mp-672) <1 1 1> <1 1 0> 0.003 260.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.007 230.2
C (mp-66) <1 0 0> <0 0 1> 0.007 25.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.008 203.6
GaTe (mp-542812) <1 0 0> <1 0 1> 0.009 315.7
Cu (mp-30) <1 1 0> <1 0 0> 0.009 92.1
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.009 92.1
Au (mp-81) <1 1 1> <0 0 1> 0.011 152.7
KCl (mp-23193) <1 1 0> <1 0 0> 0.012 230.2
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.012 229.1
C (mp-66) <1 1 1> <0 0 1> 0.014 178.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.014 138.1
TiO2 (mp-390) <1 1 0> <1 1 1> 0.015 209.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.016 127.3
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.017 195.3
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.019 263.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.019 203.6
TePb (mp-19717) <1 1 0> <1 0 0> 0.019 184.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.020 127.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.021 178.2
Ni (mp-23) <1 1 0> <1 0 1> 0.021 52.6
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.022 184.2
TiO2 (mp-390) <1 0 1> <1 0 1> 0.023 157.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.024 322.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.025 229.1
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.026 138.1
WS2 (mp-224) <1 0 1> <0 0 1> 0.028 229.1
C (mp-48) <1 0 1> <1 0 0> 0.029 322.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.033 127.3
YVO4 (mp-19133) <1 1 1> <0 0 1> 0.034 254.6
PbSe (mp-2201) <1 1 0> <1 0 0> 0.035 276.3
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.039 203.6
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.040 178.2
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.041 254.6
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.043 138.1
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.044 46.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.046 322.3
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.050 276.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.055 203.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.055 203.6
GaSb (mp-1156) <1 1 0> <1 0 0> 0.057 276.3
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.060 130.2
LiF (mp-1138) <1 1 0> <1 0 1> 0.061 210.4
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.062 322.3
SiC (mp-11714) <1 1 1> <1 0 0> 0.063 276.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
46 55 48 0 0 0
55 46 48 0 0 0
48 48 55 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
-20.1 85.2 -57.3 0 0 0
85.2 -20.1 -57.3 0 0 0
-57.3 -57.3 118.9 0 0 0
0 0 0 87.7 0 0
0 0 0 0 87.7 0
0 0 0 0 0 50.5
Shear Modulus GV
8 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
-1.99
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Zn Bi
Final Energy/Atom
-3.0525 eV
Corrected Energy
-12.2100 eV
-12.2100 eV = -12.2100 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)