material

BeSO4

ID:

mp-5046

DOI:

10.17188/1261830


Tags: High pressure experimental phase Beryllium sulfate Beryllium sulfate(VI)

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
-2.430 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
2.37 g/cm3

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

Decomposes To
Stable
Band Gap
6.950 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
I4 [82]
Hall
I 4
Point Group
4
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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
Ge (mp-32) <1 0 0> <0 0 1> 0.000 166.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.001 83.1
Si (mp-149) <1 0 0> <0 0 1> 0.001 270.1
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.002 266.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.002 270.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.004 166.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.005 103.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.007 187.0
Cu (mp-30) <1 0 0> <0 0 1> 0.007 103.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.008 166.2
SiC (mp-11714) <1 1 0> <1 1 0> 0.008 270.4
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.010 255.0
SiC (mp-11714) <1 0 0> <1 0 1> 0.012 342.4
Mg (mp-153) <1 1 0> <1 0 0> 0.013 318.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.014 270.1
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.019 99.3
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.021 190.2
BN (mp-984) <1 1 0> <1 0 1> 0.023 266.3
SiC (mp-7631) <1 0 1> <1 0 1> 0.023 190.2
Bi2Se3 (mp-541837) <1 0 0> <1 1 1> 0.023 248.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.024 166.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.025 270.1
WS2 (mp-224) <1 0 1> <0 0 1> 0.026 187.0
GaN (mp-804) <1 1 0> <1 0 0> 0.026 318.7
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.027 190.2
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.028 315.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.031 41.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.031 311.6
C (mp-66) <1 0 0> <0 0 1> 0.032 103.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.035 166.2
GaN (mp-804) <0 0 1> <0 0 1> 0.039 145.4
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.041 190.2
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.041 127.5
WS2 (mp-224) <1 1 1> <1 1 0> 0.041 315.5
Al (mp-134) <1 0 0> <0 0 1> 0.043 83.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.045 166.2
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.045 190.2
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.047 255.0
Ag (mp-124) <1 1 0> <1 0 1> 0.049 266.3
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.053 266.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.056 103.9
BN (mp-984) <0 0 1> <1 1 0> 0.059 180.3
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.060 347.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.061 187.0
Te2W (mp-22693) <1 0 0> <1 1 1> 0.064 99.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.064 83.1
Te2W (mp-22693) <0 0 1> <1 1 0> 0.066 45.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.067 187.0
SiC (mp-11714) <1 0 1> <0 0 1> 0.071 290.8
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.071 249.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
87 -20 29 0 0 4
-20 87 29 0 0 -4
29 29 96 0 0 0
0 0 0 37 0 0
0 0 0 0 37 0
4 -4 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
14.6 5.2 -5.9 0 0 -1.1
5.2 14.6 -5.9 0 0 1.1
-5.9 -5.9 13.9 0 0 0
0 0 0 26.8 0 0
0 0 0 0 26.8 0
-1.1 1.1 0 0 0 31.2
Shear Modulus GV
37 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
33 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
0.73
Poisson's Ratio
0.13

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 -0.00000 0.00000 0.02000 -0.03116 -0.00000
-0.00000 -0.00000 0.00000 0.03116 0.02000 -0.00000
-0.03116 0.03116 -0.00000 0.00000 0.00000 0.02000
Piezoelectric Modulus ‖eijmax
0.04839 C/m2
Crystallographic Direction vmax
0.00000
-0.28149
-0.95956

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.39 0.00 -0.00
0.00 2.39 0.00
-0.00 0.00 2.40
Dielectric Tensor εij (total)
4.40 0.00 -0.00
0.00 4.40 0.00
-0.00 0.00 4.55
Polycrystalline dielectric constant εpoly
(electronic contribution)
0.80
Polycrystalline dielectric constant εpoly
(total)
0.80
Refractive Index n
0.89
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlAsO4 (mp-7849) 0.1408 0.000 3
AlAsO4 (mp-5189) 0.2178 0.005 3
V3FeO8 (mp-775001) 0.1854 0.080 3
BPO4 (mp-3589) 0.1253 0.000 3
GaPO4 (mp-677335) 0.2184 0.000 3
CsBeAsO4 (mp-9113) 0.6565 0.000 4
Rb2Al2Si3O10 (mp-975622) 0.6804 0.018 4
KSi2BO6 (mp-1019889) 0.5836 0.000 4
K2Al2Si3O10 (mp-1019744) 0.6572 0.018 4
LiB(SO4)2 (mp-1020106) 0.6602 0.000 4
SiO2 (mp-557024) 0.3842 0.055 2
CeSe2 (mp-1080262) 0.3650 0.533 2
CeSe2 (mp-1080272) 0.2853 0.534 2
CeSe2 (mp-1080311) 0.2633 0.537 2
CeSe2 (mp-1080375) 0.4030 0.534 2
RbZnB(PO4)2 (mp-557658) 0.6297 0.000 5
CsZnB(PO4)2 (mp-560244) 0.5613 0.000 5
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 O S
Final Energy/Atom
-6.4531 eV
Corrected Energy
-42.1911 eV
-42.1911 eV = -38.7184 eV (uncorrected energy) - 3.4726 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16832
  • 44801
Submitted by
User remarks:
  • High pressure experimental phase
  • Beryllium sulfate

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)