material

BiP2O7
ID:

mp-25940
DOI:

10.17188/1201081

Tags: Li Electrode

Material Details

Final Magnetic Moment
-0.002 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
-2.314 eV

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

Energy Above Hull / Atom
0.052 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
4.24 g/cm3

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

Decomposes To
Bi2P4O13 + O2
Band Gap
0.000 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
BaF2 (mp-1029) <1 1 0> <0 0 1> 274.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 274.4
KCl (mp-23193) <1 1 0> <0 0 1> 274.4
KCl (mp-23193) <1 1 1> <0 0 1> 274.4
InAs (mp-20305) <1 1 0> <0 0 1> 274.4
SiO2 (mp-6930) <1 1 0> <1 0 0> 246.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 274.4
BN (mp-984) <0 0 1> <1 0 0> 246.9
BN (mp-984) <1 1 1> <0 0 1> 274.4
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 123.5
BN (mp-984) <1 1 0> <0 0 1> 274.4
MoS2 (mp-1434) <0 0 1> <1 1 -1> 184.6
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 123.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 123.5
C (mp-66) <1 1 1> <1 0 1> 178.2
Mg (mp-153) <0 0 1> <1 1 -1> 184.6
Ni (mp-23) <1 1 0> <0 0 1> 274.4
PbSe (mp-2201) <1 1 1> <0 0 1> 274.4
LaF3 (mp-905) <1 0 0> <0 1 1> 164.3
Ni (mp-23) <1 0 0> <0 0 1> 183.0
PbSe (mp-2201) <1 1 0> <0 0 1> 274.4
CdSe (mp-2691) <1 1 0> <0 0 1> 274.4
CdSe (mp-2691) <1 1 1> <0 0 1> 274.4
WS2 (mp-224) <0 0 1> <1 1 -1> 184.6
SiC (mp-11714) <1 1 0> <0 0 1> 274.4
C (mp-48) <1 1 0> <0 0 1> 274.4
C (mp-48) <0 0 1> <0 0 1> 274.4
C (mp-48) <1 1 1> <0 0 1> 274.4
CaCO3 (mp-3953) <0 0 1> <1 0 1> 178.2
SiC (mp-8062) <1 1 0> <0 0 1> 274.4
TiO2 (mp-390) <1 0 1> <0 0 1> 274.4
GaSb (mp-1156) <1 1 1> <0 0 1> 274.4
ZrO2 (mp-2858) <0 0 1> <0 1 1> 164.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 274.4
YAlO3 (mp-3792) <0 0 1> <0 0 1> 274.4
YAlO3 (mp-3792) <1 1 0> <0 1 1> 164.3
YAlO3 (mp-3792) <1 1 1> <1 1 -1> 184.6
ZnTe (mp-2176) <1 1 0> <0 0 1> 274.4
CdWO4 (mp-19387) <1 1 0> <0 1 1> 164.3
GaSb (mp-1156) <1 1 0> <0 0 1> 274.4
Cu (mp-30) <1 1 1> <0 0 1> 91.5
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 164.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 91.5
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 123.5
Up to 50 entries displayed.
†minimal coincident interface area.

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.

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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbBe3ZnF9 (mp-17229) 0.4340 0.000 4
CuPO4F (mp-25380) 0.3931 0.115 4
NiPO4F (mp-25589) 0.3727 0.206 4
VCr(P2O7)2 (mp-767779) 0.4215 0.026 4
MnV(P2O7)2 (mp-774043) 0.4105 0.020 4
As2O5 (mp-555434) 0.5384 0.000 2
V5O12 (mp-776915) 0.5659 0.044 2
Cr3O8 (mp-782705) 0.7051 0.048 2
As2O5 (mp-1788) 0.4880 0.000 2
Nb2O5 (mp-776896) 0.4980 0.062 2
BiP2O7 (mp-26210) 0.2573 0.038 3
MnP2O7 (mp-540152) 0.2370 0.030 3
CoP2O7 (mp-585220) 0.2256 0.105 3
BiP2O7 (mp-766118) 0.2310 0.058 3
MnP2O7 (mp-770531) 0.2442 0.001 3
MgCr3Se3(SO8)3 (mp-773999) 0.5261 0.000 5
MgCr3Se2(SO6)4 (mp-769544) 0.5321 0.005 5
VCrP2(O4F)2 (mp-765139) 0.4954 0.042 5
MnVP2(O4F)2 (mp-777435) 0.5329 0.008 5
VFeP2(O4F)2 (mp-778349) 0.4745 0.031 5
CsAlBP2HO9 (mp-542129) 0.7095 0.000 6
CsFeBP2HO9 (mp-761395) 0.7056 0.000 6
RbGaBP2HO9 (mp-24761) 0.7278 0.000 6
RbAlBP2HO9 (mp-542130) 0.6819 0.000 6
RbVBP2HO9 (mp-767613) 0.6977 0.000 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O P Bi
Final Energy/Atom
-6.7484 eV
Corrected Energy
-289.6016 eV
-289.6016 eV = -269.9375 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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User remarks:
  • Li Electrode

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)