material

ZnBi3

ID:

mp-971718

DOI:

10.17188/1313590


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
Non-magnetic
Formation Energy / Atom
0.189 eV

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

Energy Above Hull / Atom
0.189 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
Zn + Bi
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GaCuPt2 (mp-644280) 0.1567 0.000 3
VSnRh2 (mp-669918) 0.0331 0.007 3
FeCuPt2 (mp-3702) 0.0094 0.022 3
CrSnRh2 (mp-1018066) 0.1534 0.000 3
LiTlPd2 (mp-12716) 0.0064 0.000 3
Cr8Ni50Mo15W2 (mp-767372) 0.5484 0.030 4
CrFeCoNi (mp-1012640) 0.5162 0.060 4
CrFeCoNi (mp-1096923) 0.5514 0.132 4
BiH3 (mp-984050) 0.0000 0.667 2
Rb3Nb (mp-974869) 0.0183 1.180 2
CuAu (mp-522) 0.0003 0.000 2
LiBi (mp-22902) 0.0094 0.000 2
MgGa (mp-1094883) 0.0124 0.020 2
Hg (mp-975272) 0.4597 0.000 1
K (mp-972981) 0.3778 0.009 1
Hg (mp-569360) 0.3832 0.002 1
Eu (mp-1057315) 0.4093 0.000 1
Pr (mp-1009594) 0.4567 0.036 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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)