material

Fe2P2O7

ID:

mp-18849

DOI:

10.17188/1193554


Tags: Iron diphosphate

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
-2.451 eV

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

Energy Above Hull / Atom
0.493 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
3.69 g/cm3

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

Decomposes To
Fe2P2O7
Band Gap
3.749 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

Topological data for ICSD ID 36208 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

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]
Ni (mp-23) <1 1 0> <0 1 1> 0.008 157.1
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.017 229.0
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.025 229.0
MoSe2 (mp-1634) <1 1 1> <1 0 -1> 0.032 270.4
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.032 215.4
Ni (mp-23) <1 1 1> <1 0 0> 0.044 231.8
Ga2O3 (mp-886) <1 1 1> <0 1 0> 0.045 254.5
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.047 305.4
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.049 215.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.052 58.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.055 58.0
KCl (mp-23193) <1 1 1> <0 1 0> 0.058 279.9
AlN (mp-661) <1 1 0> <0 0 1> 0.059 215.4
ZnO (mp-2133) <0 0 1> <0 1 0> 0.059 101.8
Mg (mp-153) <1 1 0> <0 0 1> 0.062 143.6
SiC (mp-8062) <1 1 1> <1 0 0> 0.063 231.8
C (mp-66) <1 0 0> <1 0 -1> 0.065 101.4
KCl (mp-23193) <1 0 0> <1 0 -1> 0.067 202.8
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.069 305.4
SiC (mp-11714) <1 1 1> <1 0 1> 0.069 164.1
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.071 211.4
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.074 229.0
Mg (mp-153) <1 0 0> <1 0 0> 0.077 115.9
Ag (mp-124) <1 0 0> <0 1 -1> 0.078 209.9
CdS (mp-672) <1 0 1> <0 1 1> 0.078 196.3
MgO (mp-1265) <1 0 0> <1 -1 1> 0.085 165.4
TiO2 (mp-390) <1 0 0> <1 1 -1> 0.086 294.3
TiO2 (mp-390) <1 1 1> <1 0 1> 0.090 164.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.097 115.9
WS2 (mp-224) <0 0 1> <0 1 0> 0.098 178.1
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.098 178.1
YAlO3 (mp-3792) <1 1 0> <1 1 -1> 0.100 168.2
TiO2 (mp-2657) <1 0 1> <1 -1 0> 0.101 103.4
CsI (mp-614603) <1 0 0> <0 1 0> 0.102 305.4
LiAlO2 (mp-3427) <1 1 0> <1 0 -1> 0.102 236.6
InP (mp-20351) <1 0 0> <0 1 -1> 0.104 209.9
Ag (mp-124) <1 1 0> <1 0 -1> 0.109 169.0
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.111 119.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.112 253.6
GaSe (mp-1943) <1 0 1> <0 1 0> 0.113 279.9
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.114 115.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.118 231.8
WSe2 (mp-1821) <1 0 1> <1 0 -1> 0.119 101.4
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.124 229.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.129 167.6
NaCl (mp-22862) <1 1 0> <0 1 0> 0.130 229.0
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.131 163.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.134 231.8
GaN (mp-804) <1 0 1> <1 1 0> 0.135 169.1
YVO4 (mp-19133) <1 0 0> <1 -1 0> 0.137 137.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
134 85 61 -27 38 19
85 212 102 -23 -3 -4
61 102 151 -16 10 18
-27 -23 -16 63 24 -5
38 -3 10 24 54 -10
19 -4 18 -5 -10 53
Compliance Tensor Sij (10-12Pa-1)
33.2 -13.4 3.3 23.6 -39.2 -19.3
-13.4 12.9 -6.8 -8.5 17.4 10.6
3.3 -6.8 11.8 4.6 -8.4 -6.9
23.6 -8.5 4.6 37.2 -37.4 -14.4
-39.2 17.4 -8.4 -37.4 71 28.4
-19.3 10.6 -6.9 -14.4 28.4 32.9
Shear Modulus GV
51 GPa
Bulk Modulus KV
110 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
8.88
Poisson's Ratio
0.30

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.00000 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.08 0.03 0.01
0.03 3.15 -0.01
0.01 -0.01 3.08
Dielectric Tensor εij (total)
13.15 -1.56 -6.22
-1.56 7.85 1.84
-6.22 1.84 14.92
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.10
Polycrystalline dielectric constant εpoly
(total)
11.97
Refractive Index n
1.76
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn2As2O7 (mp-754262) 0.5904 0.027 3
Zn2P2O7 (mp-551741) 0.5471 0.034 3
Co2P2O7 (mp-559697) 0.3148 0.000 3
Co2P2O7 (mp-559953) 0.5710 0.006 3
Fe2P2O7 (mp-510367) 0.3229 0.479 3
LiSb2P3O11 (mp-759444) 0.5057 0.080 4
LiVP2O7 (mp-766613) 0.5917 0.031 4
LiFeP2O7 (mp-31837) 0.5344 0.208 4
LiFeP2O7 (mp-687079) 0.4699 0.208 4
CoCuP2O7 (mp-561574) 0.6459 0.012 4
Li4Mn3P4(HO8)2 (mp-850373) 0.7419 0.044 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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv P O
Final Energy/Atom
-6.7056 eV
Corrected Energy
-84.1435 eV
-84.1435 eV = -73.7615 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 4.9160 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36208
Submitted by
User remarks:
  • Iron diphosphate

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)