material

BiPO4

ID:

mp-1541522


Tags: Bismuth phosphate Bismuth phosphate(V) Bismut phosphate - high-temperature phase

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
NM
Formation Energy / Atom
-2.428 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
6.10 g/cm3

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

Decomposes To
Stable
Band Gap
4.004 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

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%)

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.32 0.00 -0.00
0.00 3.97 0.00
-0.00 0.00 4.28
Dielectric Tensor εij (total)
67.21 0.00 -0.00
0.00 30.05 0.00
-0.00 0.00 14.78
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.19
Polycrystalline dielectric constant εpoly
(total)
37.35
Refractive Index n
2.05
Potentially ferroelectric?
Unknown

Synthesis Descriptions

Powder samples Bi1xyPO4: x Eu3+, y Dy3+ (x=0.03, y=0.01, 0.02, 0.03, 0.04, 0.05, 0.06) were prepared by a conventional solid-state reaction method, from the starting composites of salts: Bi2O3 ( [...]
All the chemical reagents were of analytical grade and used as received without further purification. Experimental details are as follows. Firstly, 2.5mmol of Ln(NO3)3 (Ln=Bi, Sm and Eu) was dissol [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition BiPO4.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Bi P O
Final Energy/Atom
-6.8083 eV
Corrected Energy
-87.3174 eV
-87.3174 eV = -81.6991 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 426246
  • 54164
  • 189663
  • 426250
  • 426247
  • 426253
  • 189670
  • 60522
  • 426252
  • 426251
  • 426254
  • 189659
  • 426248
  • 426255
  • 189658
  • 189661
  • 426249
  • 189662
  • 189664
  • 189660
  • 189669
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User remarks:
  • Bismuth phosphate

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)