material

CuBiO2

ID:

mp-997054

DOI:

10.17188/1317168


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
-1.273 eV

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

Energy Above Hull / Atom
0.008 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
7.52 g/cm3

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

Decomposes To
Cu2O + Bi2O3
Band Gap
0.843 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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

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]
GaAs (mp-2534) <1 0 0> <1 0 1> 0.000 198.2
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.001 198.2
BN (mp-984) <1 1 1> <1 1 1> 0.003 271.2
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.006 222.1
Ge (mp-32) <1 0 0> <1 0 1> 0.009 198.2
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.009 118.9
Si (mp-149) <1 0 0> <1 0 1> 0.011 118.9
GaN (mp-804) <0 0 1> <0 1 1> 0.012 216.3
LaF3 (mp-905) <0 0 1> <1 0 1> 0.014 317.2
GaN (mp-804) <1 1 0> <1 0 0> 0.017 146.0
SiC (mp-11714) <1 1 0> <0 1 1> 0.017 216.3
GaN (mp-804) <1 0 1> <0 0 1> 0.023 134.3
LiF (mp-1138) <1 0 0> <1 0 1> 0.029 198.2
Au (mp-81) <1 1 0> <1 1 -1> 0.029 222.7
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.031 121.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.033 201.4
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.033 179.0
Al2O3 (mp-1143) <1 0 1> <1 0 -1> 0.034 198.3
Cu (mp-30) <1 0 0> <1 0 1> 0.035 39.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.035 198.2
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.037 259.1
Mg (mp-153) <1 1 0> <1 0 0> 0.037 146.0
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.040 271.2
AlN (mp-661) <1 1 0> <0 1 1> 0.043 216.3
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.043 158.6
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.045 198.2
GaTe (mp-542812) <1 0 0> <1 0 -1> 0.047 223.1
MoS2 (mp-1434) <1 0 1> <1 0 -1> 0.047 272.6
BN (mp-984) <1 1 0> <1 1 1> 0.049 271.2
Al (mp-134) <1 0 0> <1 0 1> 0.050 198.2
Ag (mp-124) <1 1 0> <1 1 -1> 0.054 222.7
Mg (mp-153) <1 0 0> <0 1 0> 0.061 148.1
GaSe (mp-1943) <1 0 0> <1 0 0> 0.065 267.7
MoSe2 (mp-1634) <1 1 0> <1 1 1> 0.067 271.2
PbSe (mp-2201) <1 1 0> <1 0 0> 0.069 219.0
TiO2 (mp-390) <1 1 1> <1 0 0> 0.070 219.0
GaSb (mp-1156) <1 1 0> <1 0 0> 0.072 219.0
LiF (mp-1138) <1 1 1> <1 0 0> 0.072 316.4
CdS (mp-672) <1 1 1> <1 0 1> 0.074 158.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.075 219.0
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.075 222.1
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.075 335.7
CdSe (mp-2691) <1 1 0> <1 0 0> 0.077 219.0
Si (mp-149) <1 1 0> <0 0 1> 0.078 335.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.080 219.0
LaF3 (mp-905) <1 0 0> <1 0 1> 0.085 158.6
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.086 219.0
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.087 198.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.089 219.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.089 219.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
57 36 24 0 13 0
36 100 35 0 4 0
24 35 95 0 -12 0
0 0 0 18 0 9
13 4 -12 0 19 0
0 0 0 9 0 24
Compliance Tensor Sij (10-12Pa-1)
31.2 -7.3 -8.3 0 -24.4 0
-7.3 13.8 -3.2 0 0.1 0
-8.3 -3.2 15.8 0 16.1 0
0 0 0 68 0 -26.6
-24.4 0.1 16.1 0 78.4 0
0 0 0 -26.6 0 52.5
Shear Modulus GV
23 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
2.07
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Bi O
Final Energy/Atom
-5.3853 eV
Corrected Energy
-45.8913 eV
-45.8913 eV = -43.0821 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MP user submission

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)