material

BeO

ID:

mp-2542

DOI:

10.17188/1200608


Tags: Beryllium oxide - high pressure determination Bromellite Beryllium oxide - wurtzite-type Beryllium oxide - hexagonal Beryllium oxide

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
Unknown
Formation Energy / Atom
-3.122 eV

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

Energy Above Hull / Atom
0.000 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
2.97 g/cm3

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

Decomposes To
Stable
Band Gap
7.460 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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 1 1> <0 0 1> 0.000 57.3
AlN (mp-661) <0 0 1> <0 0 1> 0.000 25.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.001 197.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.002 76.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.004 57.3
Au (mp-81) <1 1 1> <0 0 1> 0.004 120.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.005 76.3
Cu (mp-30) <1 1 1> <0 0 1> 0.005 159.0
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.006 71.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.006 124.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.007 25.4
AlN (mp-661) <1 1 0> <1 0 0> 0.009 190.9
Ge (mp-32) <1 1 1> <0 0 1> 0.013 57.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.016 186.0
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.019 119.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.021 159.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.025 165.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.027 197.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.030 186.0
AlN (mp-661) <1 1 1> <1 0 0> 0.030 143.2
Ni (mp-23) <1 0 0> <1 0 1> 0.036 148.8
Ag (mp-124) <1 1 1> <0 0 1> 0.036 120.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.037 197.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.043 165.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.044 76.3
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.045 194.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.053 159.0
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.057 43.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.062 165.4
Ge (mp-32) <1 1 0> <1 1 0> 0.070 186.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.080 254.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.086 222.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.100 152.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.104 95.5
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.107 216.4
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.109 259.5
AlN (mp-661) <1 0 0> <1 0 1> 0.110 94.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.110 165.4
Fe2O3 (mp-24972) <1 1 1> <1 1 0> 0.112 124.0
InSb (mp-20012) <1 1 0> <1 0 0> 0.117 250.6
GaTe (mp-542812) <0 1 0> <1 0 0> 0.121 190.9
LaF3 (mp-905) <1 0 0> <0 0 1> 0.127 267.2
CdTe (mp-406) <1 1 0> <1 0 0> 0.127 250.6
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.130 131.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.131 44.5
GaSe (mp-1943) <1 0 1> <0 0 1> 0.131 273.6
TiO2 (mp-390) <1 1 1> <1 0 1> 0.132 54.1
Ag (mp-124) <1 0 0> <1 1 1> 0.140 86.5
MgO (mp-1265) <1 1 0> <1 0 0> 0.144 155.1
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.145 216.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
430 113 80 0 0 0
113 430 80 0 0 0
80 80 467 0 0 0
0 0 0 138 0 0
0 0 0 0 138 0
0 0 0 0 0 158
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.6 -0.3 0 0 0
-0.6 2.5 -0.3 0 0 0
-0.3 -0.3 2.3 0 0 0
0 0 0 7.2 0 0
0 0 0 0 7.2 0
0 0 0 0 0 6.3
Shear Modulus GV
157 GPa
Bulk Modulus KV
208 GPa
Shear Modulus GR
155 GPa
Bulk Modulus KR
208 GPa
Shear Modulus GVRH
156 GPa
Bulk Modulus KVRH
208 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.20

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.00515 0.00000
0.00000 0.00000 0.00000 -0.00515 0.00000 0.00000
-0.11459 -0.11459 0.19632 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.19632 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Be_sv O
Final Energy/Atom
-7.1031 eV
Corrected Energy
-29.8168 eV
-29.8168 eV = -28.4123 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15620
  • 62726
  • 62727
  • 62728
  • 62729
  • 62730
  • 62731
  • 163468
  • 62733
  • 62734
  • 62735
  • 62736
  • 62737
  • 62738
  • 391224
  • 616377
  • 34237
  • 34238
  • 62534
  • 601160
  • 62732
  • 41485
  • 56144
  • 31825
  • 29271
  • 20703
  • 31072
  • 163819
  • 77373
  • 162675
  • 61181

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)