material

P2Pb2O7
ID:

mp-22325
DOI:

10.17188/1197557

Tags: Dilead diphosphate(V)

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
-2.427 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
5.97 g/cm3

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

Decomposes To
Stable
Band Gap
3.667 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.007 253.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.011 253.8
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.013 152.3
GaN (mp-804) <1 0 0> <0 1 1> 0.015 219.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.016 184.8
Te2Mo (mp-602) <1 0 0> <0 1 1> 0.019 109.6
ZnO (mp-2133) <1 1 1> <0 0 1> 0.022 253.8
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.022 219.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.024 253.8
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.028 277.2
C (mp-48) <1 0 1> <1 1 0> 0.032 262.3
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.034 152.3
C (mp-66) <1 0 0> <0 0 1> 0.042 50.8
KCl (mp-23193) <1 0 0> <0 0 1> 0.044 203.0
AlN (mp-661) <1 0 0> <0 0 1> 0.048 253.8
Mg (mp-153) <1 0 0> <0 1 1> 0.052 219.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.055 253.8
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.057 253.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.074 253.8
LiNbO3 (mp-3731) <1 0 0> <0 1 1> 0.078 219.1
Te2W (mp-22693) <0 1 0> <0 1 1> 0.091 109.6
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.092 275.9
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.095 212.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.099 277.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.101 253.8
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.103 253.8
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.106 253.8
ZnO (mp-2133) <1 0 0> <0 1 0> 0.113 275.9
SiC (mp-11714) <1 1 0> <0 1 0> 0.119 275.9
C (mp-66) <1 1 0> <0 1 1> 0.126 109.6
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.130 253.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.138 253.8
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.140 253.8
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.141 277.2
Ag (mp-124) <1 1 0> <0 1 1> 0.145 219.1
KP(HO2)2 (mp-23959) <0 1 1> <0 1 1> 0.150 109.6
LiTaO3 (mp-3666) <1 0 0> <0 1 1> 0.150 219.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.152 253.8
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.153 253.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.157 253.8
NaCl (mp-22862) <1 0 0> <0 0 1> 0.159 253.8
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.160 262.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.163 203.0
GaSe (mp-1943) <1 0 0> <1 0 0> 0.163 277.2
DyScO3 (mp-31120) <1 1 1> <0 1 0> 0.182 275.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.182 253.8
C (mp-48) <0 0 1> <0 0 1> 0.183 253.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.183 253.8
Au (mp-81) <1 1 0> <0 1 1> 0.184 219.1
BN (mp-984) <1 0 0> <0 0 1> 0.184 152.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
96 31 29 1 13 -4
31 85 17 -2 6 11
29 17 111 3 6 1
1 -2 3 16 -1 2
13 6 6 -1 12 0
-4 11 1 2 0 18
Compliance Tensor Sij (10-12Pa-1)
15 -4.9 -2.4 -2.5 -14.1 6.9
-4.9 15.2 -1.1 3.8 -0.7 -10.6
-2.4 -1.1 9.9 -1.9 -1.7 -0.1
-2.5 3.8 -1.9 66.9 7.4 -11.1
-14.1 -0.7 -1.7 7.4 104.5 -5.2
6.9 -10.6 -0.1 -11.1 -5.2 64.9
Shear Modulus GV
23 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
2.20
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2P2O7 (mp-3531) 0.4408 0.004 3
Sn2P2O7 (mp-767140) 0.4001 0.037 3
BaSiO3 (mp-776076) 0.4638 0.039 3
La2Si2O7 (mp-5974) 0.4546 0.009 3
Sn2P2O7 (mp-774335) 0.2422 0.048 3
LiSn(PO3)3 (mp-684503) 0.4244 0.038 4
LiMn(PO3)3 (mp-762713) 0.4839 0.277 4
LiBiP2O7 (mp-584134) 0.5005 0.038 4
NaSr(PO3)3 (mp-1020657) 0.4511 0.000 4
BaAg(PO3)3 (mp-10070) 0.4543 0.000 4
Zn2Si3Pb4SO15 (mp-559184) 0.6661 0.000 5
Na5Ca2Al(PO4)4 (mp-559777) 0.6085 0.000 5
BaNaNd(GeO3)3 (mp-14353) 0.6831 0.006 5
KNaLi2(SO4)2 (mp-14484) 0.6368 0.000 5
CsBaLiP2O7 (mp-1019708) 0.6824 0.000 5
Na2TeHSO5F3 (mp-696485) 0.7293 0.016 6
NaSnPHO4F (mp-766448) 0.7379 0.015 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

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: P Pb_d O
Final Energy/Atom
-6.7885 eV
Corrected Energy
-317.9281 eV
Uncorrected energy = -298.6921 eV Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV Corrected energy = -317.9281 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 157942
  • 201748
Submitted by
User remarks:
  • Dilead diphosphate(V)

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)