material

TiPO4

ID:

mp-5839

DOI:

10.17188/1277083


Tags: Titanium(III) phosphate(V) Titanium(III) phosphate

Material Details

Final Magnetic Moment
2.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-2.972 eV

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

Energy Above Hull / Atom
0.074 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
3.39 g/cm3

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

Decomposes To
Ti5(PO5)4 + P
Band Gap
0.063 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

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
ZnO (mp-2133) <1 0 1> <1 0 0> 0.005 159.1
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.010 317.2
TePb (mp-19717) <1 1 0> <0 1 0> 0.014 243.7
ZnO (mp-2133) <1 0 0> <0 1 0> 0.014 34.8
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.020 297.5
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.021 68.0
PbS (mp-21276) <1 1 0> <1 0 1> 0.022 203.9
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.025 278.6
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.032 318.1
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.033 174.1
MgO (mp-1265) <1 1 0> <1 0 1> 0.040 203.9
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.040 190.3
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.041 190.3
CdTe (mp-406) <1 0 0> <0 1 0> 0.043 174.1
InSb (mp-20012) <1 0 0> <0 1 0> 0.055 174.1
InP (mp-20351) <1 0 0> <0 0 1> 0.056 212.5
C (mp-66) <1 0 0> <0 0 1> 0.058 127.5
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.061 109.9
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.070 313.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.070 265.1
Te2W (mp-22693) <0 0 1> <1 0 0> 0.070 265.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.074 127.5
ZnO (mp-2133) <1 1 0> <0 1 0> 0.076 208.9
Fe3O4 (mp-19306) <1 1 0> <1 0 1> 0.077 203.9
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.078 54.9
Ni (mp-23) <1 0 0> <0 1 1> 0.083 109.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.084 265.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.087 253.7
GaN (mp-804) <0 0 1> <1 0 1> 0.087 135.9
NaCl (mp-22862) <1 1 0> <1 0 1> 0.088 135.9
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.088 274.7
GaN (mp-804) <1 1 0> <0 1 0> 0.092 174.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.095 127.5
TiO2 (mp-390) <1 0 1> <0 1 1> 0.097 274.7
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.100 318.1
BN (mp-984) <0 0 1> <1 0 0> 0.104 212.1
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.106 42.5
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.108 170.0
InP (mp-20351) <1 1 0> <1 0 1> 0.110 203.9
LiNbO3 (mp-3731) <1 0 1> <0 1 0> 0.111 313.4
Mg (mp-153) <0 0 1> <1 1 1> 0.111 305.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.114 127.5
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.122 127.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.124 265.1
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.124 54.9
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.128 243.7
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.137 109.9
Mg (mp-153) <1 0 0> <0 0 1> 0.137 85.0
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.138 317.2
GaSe (mp-1943) <0 0 1> <0 1 0> 0.149 174.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 49 82 0 0 0
49 152 77 0 0 0
82 77 243 0 0 0
0 0 0 53 0 0
0 0 0 0 78 0
0 0 0 0 0 88
Compliance Tensor Sij (10-12Pa-1)
9.5 -1.7 -2.7 0 0 0
-1.7 8.2 -2 0 0 0
-2.7 -2 5.7 0 0 0
0 0 0 18.9 0 0
0 0 0 0 12.9 0
0 0 0 0 0 11.4
Shear Modulus GV
65 GPa
Bulk Modulus KV
106 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
95 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
0.52
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: O P Ti_pv
Final Energy/Atom
-8.0114 eV
Corrected Energy
-101.7552 eV
-101.7552 eV = -96.1369 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36520
  • 82282
  • 82283
  • 72714

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)