material

AlBPbO4

ID:

mp-558137

DOI:

10.17188/1270179


Tags: High pressure experimental phase Lead alumoborate - beta

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
-2.735 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
6.03 g/cm3

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

Decomposes To
Stable
Band Gap
2.757 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
Pbcn [60]
Hall
-P 2n 2ab
Point Group
mmm
Crystal System
orthorhombic

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]
C (mp-66) <1 0 0> <0 0 1> 0.000 204.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.004 272.8
Al2O3 (mp-1143) <1 0 1> <0 1 1> 0.010 197.5
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.018 285.6
WS2 (mp-224) <1 0 0> <0 0 1> 0.018 136.4
LiF (mp-1138) <1 1 0> <0 1 0> 0.021 71.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.023 190.3
Te2W (mp-22693) <0 0 1> <0 1 0> 0.032 285.6
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.032 136.4
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.040 237.9
MgO (mp-1265) <1 1 0> <0 1 0> 0.041 285.6
Ge (mp-32) <1 1 0> <0 1 0> 0.042 142.8
KP(HO2)2 (mp-23959) <0 1 1> <0 1 0> 0.047 214.2
Al (mp-134) <1 1 1> <1 0 0> 0.052 285.5
LaF3 (mp-905) <1 0 0> <0 1 0> 0.055 214.2
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.063 214.2
Cu (mp-30) <1 1 0> <0 1 1> 0.066 296.2
CdS (mp-672) <1 1 0> <0 1 1> 0.066 98.7
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.068 214.2
AlN (mp-661) <1 1 0> <0 1 0> 0.070 214.2
InAs (mp-20305) <1 1 0> <0 1 0> 0.071 214.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.074 204.6
LiF (mp-1138) <1 1 1> <1 0 0> 0.075 285.5
GaAs (mp-2534) <1 1 0> <0 1 0> 0.076 142.8
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.081 214.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.085 272.8
NaCl (mp-22862) <1 1 1> <0 1 0> 0.088 285.6
CdS (mp-672) <1 1 1> <0 0 1> 0.088 204.6
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.089 285.5
CdS (mp-672) <0 0 1> <0 1 0> 0.094 214.2
ZnO (mp-2133) <1 0 1> <1 1 0> 0.104 119.0
C (mp-66) <1 1 0> <0 1 0> 0.104 71.4
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.104 142.8
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.105 285.6
SiC (mp-8062) <1 1 0> <0 1 0> 0.113 214.2
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.114 197.5
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.119 214.2
PbSe (mp-2201) <1 0 0> <0 1 1> 0.126 197.5
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.126 214.2
GaAs (mp-2534) <1 1 1> <0 1 0> 0.127 285.6
SiC (mp-11714) <1 1 0> <0 1 0> 0.130 214.2
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.131 68.2
GaSb (mp-1156) <1 0 0> <0 1 1> 0.138 197.5
Ni (mp-23) <1 0 0> <0 1 1> 0.138 98.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.140 204.6
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.149 214.2
LiTaO3 (mp-3666) <1 0 0> <0 1 1> 0.150 296.2
CdSe (mp-2691) <1 0 0> <0 1 1> 0.150 197.5
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.154 197.5
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.175 296.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
195 31 31 0 0 0
31 166 68 0 0 0
31 68 63 0 0 0
0 0 0 62 0 0
0 0 0 0 52 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
5.6 0.2 -3 0 0 0
0.2 10.9 -11.8 0 0 0
-3 -11.8 30.1 0 0 0
0 0 0 16.2 0 0
0 0 0 0 19.3 0
0 0 0 0 0 16.9
Shear Modulus GV
54 GPa
Bulk Modulus KV
76 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
2.56
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg2B2O5 (mp-18256) 0.5557 0.000 3
Mg2B2O5 (mp-5547) 0.5436 0.000 3
Co2B2O5 (mp-510055) 0.5646 0.032 3
Mg2B2O5 (mp-560772) 0.5640 0.002 3
Fe2B2O5 (mp-19333) 0.5590 0.000 3
AlBPbO4 (mp-559276) 0.2208 0.002 4
GaBPbO4 (mp-505743) 0.3063 0.000 4
Li2V(CO3)2 (mp-765113) 0.5354 0.069 4
CrBPbO4 (mp-25685) 0.3460 0.000 4
FeBPbO4 (mp-25689) 0.3751 0.000 4
V8O15 (mp-565320) 0.7402 0.011 2
V9O17 (mp-565758) 0.7360 0.015 2
V7O13 (mp-556332) 0.7239 0.017 2
V7O13 (mp-623373) 0.7239 0.017 2
V7O13 (mp-715598) 0.7210 0.024 2
RbLi2Cr2(BO3)3 (mp-770630) 0.7460 0.099 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: Al B Pb_d O
Final Energy/Atom
-7.1740 eV
Corrected Energy
-424.2197 eV
-424.2197 eV = -401.7464 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 98573
Submitted by
User remarks:
  • High pressure experimental phase
  • Lead alumoborate - beta

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)