material

ZnBi

ID:

mp-1006226

DOI:

10.17188/1316712


Material Details

Final Magnetic Moment
-0.137 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
0.106 eV

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

Energy Above Hull / Atom
0.106 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
8.03 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
Pbca [61]
Hall
-P 2ac 2ab
Point Group
mmm
Crystal System
orthorhombic

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%)

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]
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.003 214.3
ZnO (mp-2133) <1 0 0> <0 1 0> 0.003 278.9
TiO2 (mp-2657) <1 1 1> <0 1 1> 0.017 232.0
CdTe (mp-406) <1 1 0> <0 1 1> 0.018 309.4
Cu (mp-30) <1 0 0> <1 0 1> 0.021 261.8
Al (mp-134) <1 1 0> <0 1 1> 0.021 232.0
Mg (mp-153) <1 1 1> <0 1 0> 0.021 334.6
InSb (mp-20012) <1 1 0> <0 1 1> 0.023 309.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.027 267.9
GaSe (mp-1943) <0 0 1> <0 1 0> 0.028 278.9
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.037 261.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.038 214.3
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.040 334.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.040 275.6
C (mp-48) <1 1 0> <1 1 0> 0.042 265.9
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.043 232.0
C (mp-48) <0 0 1> <0 1 0> 0.043 167.3
GaSe (mp-1943) <1 1 0> <0 1 1> 0.052 232.0
SiC (mp-7631) <1 0 1> <0 1 0> 0.053 334.6
Te2W (mp-22693) <0 0 1> <0 0 1> 0.054 267.9
GaAs (mp-2534) <1 0 0> <1 0 1> 0.054 261.8
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.060 77.3
NaCl (mp-22862) <1 0 0> <1 0 1> 0.065 261.8
NaCl (mp-22862) <1 1 0> <1 0 0> 0.065 137.8
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.068 206.7
BN (mp-984) <1 0 0> <0 0 1> 0.069 267.9
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.084 232.0
TePb (mp-19717) <1 1 0> <0 1 1> 0.085 309.4
MgO (mp-1265) <1 1 0> <1 0 0> 0.091 206.7
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.094 275.6
Ge (mp-32) <1 0 0> <1 0 1> 0.095 261.8
Ni (mp-23) <1 0 0> <0 0 1> 0.099 267.9
GaN (mp-804) <1 1 1> <1 0 0> 0.099 275.6
CdS (mp-672) <1 1 1> <1 0 1> 0.106 261.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.107 160.8
MgAl2O4 (mp-3536) <1 1 1> <0 1 1> 0.110 232.0
LiF (mp-1138) <1 1 1> <0 1 1> 0.112 232.0
LiF (mp-1138) <1 1 0> <0 1 1> 0.112 232.0
CdS (mp-672) <1 0 0> <0 0 1> 0.115 321.5
GaN (mp-804) <0 0 1> <0 1 1> 0.120 232.0
GaSe (mp-1943) <1 1 1> <0 1 1> 0.123 232.0
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.127 77.3
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.127 77.3
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.132 87.3
SiC (mp-8062) <1 1 1> <1 0 1> 0.136 261.8
BN (mp-984) <0 0 1> <0 0 1> 0.136 214.3
PbS (mp-21276) <1 1 0> <1 0 0> 0.138 206.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.140 160.8
Cu (mp-30) <1 1 0> <1 0 0> 0.143 275.6
Ni (mp-23) <1 1 0> <0 1 0> 0.143 278.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 25 27 0 0 0
25 61 27 0 0 0
27 27 59 0 0 0
0 0 0 21 0 0
0 0 0 0 18 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
19.5 -4.8 -6.7 0 0 0
-4.8 22 -7.9 0 0 0
-6.7 -7.9 23.6 0 0 0
0 0 0 48 0 0
0 0 0 0 56.8 0
0 0 0 0 0 97.8
Shear Modulus GV
17 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Zn Bi
Final Energy/Atom
-2.4719 eV
Corrected Energy
-39.5500 eV
-39.5500 eV = -39.5500 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)