material

BeZnO2

ID:

mp-550433

DOI:

10.17188/1267416


Tags: High pressure experimental phase Zinc beryllium oxide (0.5/0.5/1) - chalcopyrite type

Material Details

Final Magnetic Moment
0.001 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
-2.407 eV

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

Energy Above Hull / Atom
0.049 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
4.75 g/cm3

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

Decomposes To
ZnO + BeO
Band Gap
2.655 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
I42d [122]
Hall
I 4 2bw
Point Group
42m
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%)

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]
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.000 278.5
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.000 196.0
Ni (mp-23) <1 1 0> <1 0 1> 0.005 156.8
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.005 138.1
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.005 138.1
C (mp-66) <1 0 0> <0 0 1> 0.019 167.1
Ge (mp-32) <1 0 0> <0 0 1> 0.022 167.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.023 148.5
Si (mp-149) <1 0 0> <0 0 1> 0.026 148.5
Ni (mp-23) <1 1 1> <0 0 1> 0.031 148.5
Al (mp-134) <1 1 0> <1 1 1> 0.032 209.0
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.038 261.2
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.041 156.7
NaCl (mp-22862) <1 1 0> <1 0 0> 0.043 138.1
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.047 138.1
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.049 156.8
C (mp-48) <1 1 1> <0 0 1> 0.049 204.2
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.058 352.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.061 148.5
Mg (mp-153) <1 1 0> <1 0 0> 0.062 172.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.063 167.1
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.066 261.2
TeO2 (mp-2125) <1 1 0> <1 1 0> 0.066 97.7
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.068 310.8
KTaO3 (mp-3614) <1 1 0> <1 1 1> 0.073 209.0
Al (mp-134) <1 0 0> <0 0 1> 0.075 148.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.094 172.6
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.095 341.8
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.099 138.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.100 167.1
TiO2 (mp-390) <1 0 1> <0 0 1> 0.104 315.6
GaN (mp-804) <1 1 0> <1 0 0> 0.110 172.6
TeO2 (mp-2125) <1 0 0> <1 1 1> 0.112 209.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.115 241.4
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.121 274.4
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.122 313.6
GaN (mp-804) <1 0 0> <0 0 1> 0.123 185.7
Au (mp-81) <1 1 1> <0 0 1> 0.134 334.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.135 148.5
GaAs (mp-2534) <1 1 0> <1 0 0> 0.137 138.1
LiF (mp-1138) <1 1 0> <1 1 1> 0.137 209.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.146 278.5
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.153 195.3
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.155 310.8
KCl (mp-23193) <1 1 0> <1 0 1> 0.155 117.6
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.157 278.5
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.165 313.5
Cu (mp-30) <1 0 0> <0 0 1> 0.173 167.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.178 172.6
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.184 235.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
255 134 131 0 0 0
134 255 131 0 0 0
131 131 197 0 0 0
0 0 0 117 0 0
0 0 0 0 117 0
0 0 0 0 0 112
Compliance Tensor Sij (10-12Pa-1)
6.4 -1.8 -3.1 0 0 0
-1.8 6.4 -3.1 0 0 0
-3.1 -3.1 9.2 0 0 0
0 0 0 8.6 0 0
0 0 0 0 8.6 0
0 0 0 0 0 8.9
Shear Modulus GV
90 GPa
Bulk Modulus KV
166 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
165 GPa
Elastic Anisotropy
0.97
Poisson's Ratio
0.28

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 -0.00000 -0.00000 -0.04346 -0.00000 0.00000
0.00000 -0.00000 0.00000 -0.00000 -0.04346 -0.00000
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.04346
Piezoelectric Modulus ‖eijmax
0.04346 C/m2
Crystallographic Direction vmax
0.76538
-0.00005
0.64358

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.87 0.00 -0.00
0.00 3.87 0.00
-0.00 0.00 3.83
Dielectric Tensor εij (total)
9.04 0.00 -0.00
0.00 9.04 0.00
-0.00 0.00 9.65
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.29
Polycrystalline dielectric constant εpoly
(total)
1.29
Refractive Index n
1.13
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
FeAgS2 (mp-5058) 0.1733 0.221 3
LiCrN2 (mp-1029395) 0.0591 0.000 3
BeSnAs2 (mp-1009084) 0.2002 0.000 3
CuBS2 (mp-12954) 0.1389 0.000 3
MgSiN2 (mp-15701) 0.1229 0.029 3
Li2BeSiO4 (mp-8070) 0.3673 0.000 4
Li2AlFeO4 (mp-770702) 0.3330 0.104 4
Li3AlFeO5 (mp-770691) 0.3150 0.069 4
Li4CuSi2O7 (mp-756422) 0.3691 0.041 4
Na2CdSnS4 (mp-561075) 0.2852 0.000 4
CdP2 (mp-913) 0.3801 0.000 2
ZnP2 (mp-2782) 0.3543 0.000 2
ZnP2 (mp-11025) 0.3541 0.000 2
CdP2 (mp-402) 0.3731 0.001 2
ZnP2 (mp-1392) 0.3703 0.003 2
Si (mp-1079297) 0.5098 0.071 1
Si (mp-971661) 0.4059 0.082 1
C (mp-1078845) 0.4308 0.263 1
C (mp-1080826) 0.4732 0.296 1
Si (mp-1095269) 0.4962 0.090 1
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: Be_sv Be_sv O O Be_sv Be_sv O O Zn
Final Energy/Atom
-5.7779 eV
Corrected Energy
-49.0326 eV
-49.0326 eV = -46.2234 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 157953
Submitted by
User remarks:
  • High pressure experimental phase
  • Zinc beryllium oxide (0.5/0.5/1) - chalcopyrite type

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)