material

NiBiO3

ID:

mp-998527

DOI:

10.17188/1317341


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
AFM
Formation Energy / Atom
-1.288 eV

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

Energy Above Hull / Atom
0.011 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
8.20 g/cm3

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

Decomposes To
Bi4O7 + Ni(BiO3)2 + NiO
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
R3 [146]
Hall
R 3
Point Group
3
Crystal System
trigonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
Mg (mp-153) <0 0 1> <0 0 1> 0.001 26.3
InP (mp-20351) <1 1 1> <0 0 1> 0.001 184.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.004 184.1
AlN (mp-661) <0 0 1> <0 0 1> 0.004 236.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.005 78.9
GaTe (mp-542812) <1 0 0> <0 0 1> 0.013 315.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.019 26.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.019 26.3
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.026 254.4
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.038 157.8
Si (mp-149) <1 0 0> <0 0 1> 0.040 210.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.043 210.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.044 315.7
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.044 52.6
Al (mp-134) <1 1 1> <0 0 1> 0.047 342.0
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.056 241.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.063 184.1
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.070 161.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.071 210.4
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.073 157.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.074 236.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.076 184.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.077 184.1
Mg (mp-153) <1 1 1> <0 0 1> 0.080 210.4
Mg (mp-153) <1 1 0> <0 0 1> 0.084 263.1
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.086 161.2
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.087 139.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.095 105.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.095 184.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.101 342.0
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.103 157.8
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.105 210.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.107 236.8
BN (mp-984) <0 0 1> <0 0 1> 0.108 105.2
Si (mp-149) <1 1 0> <0 0 1> 0.108 210.4
GaN (mp-804) <1 1 0> <0 0 1> 0.112 263.1
C (mp-48) <0 0 1> <0 0 1> 0.116 342.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.116 342.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.117 78.9
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.118 210.4
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.141 105.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.146 289.4
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.152 161.2
CsI (mp-614603) <1 1 1> <0 0 1> 0.180 105.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.185 184.1
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.206 84.8
Al (mp-134) <1 0 0> <0 0 1> 0.214 289.4
InSb (mp-20012) <1 1 0> <0 0 1> 0.219 315.7
C (mp-48) <1 0 0> <0 0 1> 0.233 342.0
CdTe (mp-406) <1 1 0> <0 0 1> 0.243 315.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
216 107 80 -2 6 0
107 216 80 2 -6 0
80 80 156 0 0 0
-2 2 0 59 0 -6
6 -6 0 0 59 -2
0 0 0 -6 -2 54
Compliance Tensor Sij (10-12Pa-1)
6.7 -2.6 -2.1 0.3 -0.9 0
-2.6 6.7 -2.1 -0.3 0.9 0
-2.1 -2.1 8.6 0 0 0
0.3 -0.3 0 17.1 0 1.9
-0.9 0.9 0 0 17.1 0.6
0 0 0 1.9 0.6 18.6
Shear Modulus GV
56 GPa
Bulk Modulus KV
125 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
119 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
122 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CdBiO3 (mp-755478) 0.2122 0.000 3
Mg4Ta2O9 (mp-17481) 0.2484 0.000 3
Mg4Nb2O9 (mp-17841) 0.2563 0.000 3
MgFeO3 (mp-778717) 0.2599 0.070 3
NiPbO3 (mp-1078668) 0.2384 0.000 3
Mg2VWO6 (mvc-5881) 0.2286 0.023 4
Mg2MoWO6 (mvc-5910) 0.2374 0.033 4
Mg2TiWO6 (mvc-5939) 0.2160 0.128 4
Mg2CrWO6 (mvc-5960) 0.2184 0.672 4
InNi2SbO6 (mp-1078367) 0.2480 0.000 4
Fe2O3 (mp-777192) 0.3020 0.123 2
Fe2O3 (mp-715276) 0.3391 0.134 2
Rh2O3 (mp-613620) 0.3121 0.027 2
Al2O3 (mp-776490) 0.3016 0.048 2
V2O3 (mp-849288) 0.2905 0.031 2
Li4Fe2TeWO12 (mp-768021) 0.3609 0.083 5
Li4Cr2TeWO12 (mp-775566) 0.4738 0.080 5
Li4VFe(TeO6)2 (mp-761819) 0.5528 0.060 5
Li4Mn2TeWO12 (mp-768044) 0.4398 0.058 5
Li4V2CrTeO12 (mp-775632) 0.5048 0.104 5
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Ni_pv Bi O
Final Energy/Atom
-5.3370 eV
Corrected Energy
-61.9116 eV
-61.9116 eV = -53.3698 eV (uncorrected energy) - 4.3280 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

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)