material

ZrBiO4

ID:

mp-754588

DOI:

10.17188/1289482


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
-2.574 eV

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

Energy Above Hull / Atom
0.079 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
7.87 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
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
I41/a [88]
Hall
I 4bw 1bw
Point Group
4/m
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InP (mp-20351) <1 0 0> <0 0 1> 0.000 141.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.003 113.5
BN (mp-984) <0 0 1> <0 0 1> 0.003 312.1
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.003 226.9
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.027 255.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.028 255.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.043 198.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.045 198.6
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.071 259.2
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.078 113.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.079 255.3
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.088 244.8
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.090 226.9
SiC (mp-11714) <1 1 0> <1 0 1> 0.091 321.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.098 81.6
C (mp-66) <1 1 0> <1 1 0> 0.099 163.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.105 163.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.110 163.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.113 163.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.126 163.2
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.129 321.5
Al (mp-134) <1 1 0> <1 0 1> 0.129 321.5
C (mp-66) <1 0 0> <0 0 1> 0.140 113.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.149 163.2
TiO2 (mp-390) <1 1 1> <1 0 1> 0.149 321.5
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.152 81.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.161 56.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.176 255.3
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.177 257.2
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.182 312.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.186 163.2
GaN (mp-804) <1 0 1> <1 0 1> 0.191 192.9
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.198 312.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.205 141.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.206 141.8
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.214 255.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.214 226.9
SiC (mp-11714) <1 0 0> <0 0 1> 0.230 340.4
GaN (mp-804) <1 1 1> <1 1 0> 0.233 244.8
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.233 321.5
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.238 288.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.246 198.6
Mg (mp-153) <1 0 1> <1 0 1> 0.254 192.9
GaN (mp-804) <1 0 0> <0 0 1> 0.261 85.1
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.265 192.9
Au (mp-81) <1 0 0> <0 0 1> 0.270 141.8
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.279 141.8
Mg (mp-153) <1 0 0> <0 0 1> 0.295 85.1
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.299 226.9
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.300 192.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
288 101 45 0 0 -12
101 288 45 0 0 12
45 45 192 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
-12 12 0 0 0 50
Compliance Tensor Sij (10-12Pa-1)
4.1 -1.4 -0.6 0 0 1.4
-1.4 4.1 -0.6 0 0 -1.4
-0.6 -0.6 5.5 0 0 0
0 0 0 33.5 0 0
0 0 0 0 33.5 0
1.4 -1.4 0 0 0 20.8
Shear Modulus GV
60 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
119 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
123 GPa
Elastic Anisotropy
1.69
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PbF2 (mp-685150) 0.7447 0.003 2
MnZnF4 (mvc-3477) 0.3966 0.067 3
HfZrO4 (mp-754964) 0.4154 0.049 3
CeZr7O16 (mp-1019601) 0.4692 0.046 3
CeZr3O8 (mp-1019600) 0.3842 0.045 3
Ce3ZrO8 (mp-1019591) 0.4972 0.033 3
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
-7.4708 eV
Corrected Energy
-95.2675 eV
-95.2675 eV = -89.6492 eV (uncorrected energy) - 5.6183 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)