material

ZrBiO4

ID:

mp-752685

DOI:

10.17188/1288767


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
-2.626 eV

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

Energy Above Hull / Atom
0.027 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
7.21 g/cm3

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

Decomposes To
BiO2 + ZrO2
Band Gap
1.066 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.012 183.2
C (mp-48) <1 0 1> <0 1 1> 0.013 260.4
SiO2 (mp-6930) <1 0 1> <0 1 -1> 0.019 283.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.049 344.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.050 344.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.053 172.3
BN (mp-984) <0 0 1> <1 0 -1> 0.054 147.3
ZnO (mp-2133) <0 0 1> <1 -1 -1> 0.058 260.2
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.060 305.3
CdS (mp-672) <1 0 1> <1 1 0> 0.069 229.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.072 183.2
TiO2 (mp-390) <1 0 0> <0 0 1> 0.074 258.5
KCl (mp-23193) <1 1 0> <1 -1 0> 0.081 291.7
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.085 227.5
Cu (mp-30) <1 1 1> <1 0 0> 0.086 183.2
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.087 216.0
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.090 303.3
AlN (mp-661) <1 1 1> <1 0 1> 0.090 227.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.096 344.7
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.107 229.9
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.107 303.3
LiAlO2 (mp-3427) <1 0 0> <1 0 -1> 0.114 294.6
PbS (mp-21276) <1 1 0> <1 0 0> 0.115 305.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.120 344.7
SrTiO3 (mp-4651) <0 0 1> <1 -1 0> 0.124 218.8
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.126 195.3
AlN (mp-661) <0 0 1> <0 1 -1> 0.136 170.0
Ag (mp-124) <1 0 0> <1 1 1> 0.138 275.1
NdGaO3 (mp-3196) <0 0 1> <1 -1 0> 0.139 218.8
Mg (mp-153) <1 1 1> <0 0 1> 0.140 301.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.143 258.5
Cu (mp-30) <1 1 0> <1 0 0> 0.148 183.2
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.151 86.2
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.153 303.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.157 344.7
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.169 305.3
CdS (mp-672) <0 0 1> <0 0 1> 0.169 258.5
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.183 227.5
TiO2 (mp-390) <0 0 1> <1 1 1> 0.185 275.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.185 344.7
MgF2 (mp-1249) <0 0 1> <1 -1 0> 0.185 218.8
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.195 258.5
Au (mp-81) <1 0 0> <1 1 1> 0.200 275.1
GaN (mp-804) <0 0 1> <0 0 1> 0.201 215.4
BN (mp-984) <1 1 1> <0 1 0> 0.204 172.8
YAlO3 (mp-3792) <0 1 1> <0 1 -1> 0.232 283.3
Al (mp-134) <1 0 0> <1 0 1> 0.232 227.5
GaSe (mp-1943) <1 0 0> <1 1 1> 0.233 275.1
TiO2 (mp-390) <1 1 0> <0 0 1> 0.238 258.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.244 344.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
202 63 64 12 3 -20
63 212 86 19 9 -7
64 86 204 1 20 -31
12 19 1 56 -20 13
3 9 20 -20 35 7
-20 -7 -31 13 7 37
Compliance Tensor Sij (10-12Pa-1)
6.1 -1.1 -0.6 -2.5 -2.1 3.8
-1.1 6.2 -2.1 -2.2 -1.5 -0.2
-0.6 -2.1 8.3 -4.5 -8.6 9.3
-2.5 -2.2 -4.5 33.8 27.1 -22.3
-2.1 -1.5 -8.6 27.1 55.2 -28.7
3.8 -0.2 9.3 -22.3 -28.7 49.7
Shear Modulus GV
53 GPa
Bulk Modulus KV
116 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
78 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
97 GPa
Elastic Anisotropy
4.51
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TmTaO4 (mp-756898) 0.4856 0.017 3
BaCa2I6 (mp-773900) 0.4687 0.075 3
PrBiO4 (mp-756241) 0.5089 0.000 3
HfBiO4 (mp-756683) 0.1151 0.020 3
SrCa2I6 (mp-755020) 0.4771 0.087 3
SrLiFeF6 (mp-567062) 0.4405 0.000 4
SrLiCoF6 (mp-567434) 0.4726 0.000 4
EuTiClO3 (mp-555860) 0.5041 0.001 4
YSn(WO4)2 (mvc-705) 0.4923 0.091 4
YCr(WO4)2 (mvc-807) 0.5225 0.068 4
BiO2 (mvc-5760) 0.6810 0.083 2
PbO2 (mp-20633) 0.7140 0.008 2
WO2 (mp-617257) 0.6903 0.202 2
BiO2 (mp-557993) 0.6200 0.000 2
CeSe2 (mp-1080851) 0.7155 0.148 2
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: Zr_sv Bi O
Final Energy/Atom
-7.5228 eV
Corrected Energy
-191.7841 eV
-191.7841 eV = -180.5474 eV (uncorrected energy) - 11.2366 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)