Tags: Tetrachlorophosphorus(V) tri-mue-chloro-bis(trichlorotitanate)

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
Formation Energy / Atom
-1.703 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.

1.92 g/cm3

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

Decomposes To
Band Gap
2.318 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
Pnma [62]
-P 2ac 2n
Point Group
Crystal System
We have not yet calculated a detailed bandstructure for this material
  • 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


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.


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]
TeO2 (mp-2125) <0 1 0> <0 0 1> 135.1
GaTe (mp-542812) <1 0 0> <0 0 1> 135.1
Up to 50 entries displayed.
minimal coincident interface area.


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.

Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
Rb3SnP3Se11 (mp-570167) 4 0.7309
Rb8AlAu3O4 (mp-559984) 4 0.7005
SnPOF7 (mp-1008228) 4 0.7348
SbPOF8 (mp-560310) 4 0.7214
MoP(Cl3O)2 (mp-566590) 4 0.6608
WO2 (mvc-10022) 2 1.0048
VCl4 (mp-570763) 2 1.0285
Re2O7 (mp-1016092) 2 0.7215
V9O22 (mp-777107) 2 0.9642
Mo4O11 (mp-565865) 2 0.9975
AlTeCl7 (mp-573751) 3 0.6358
AlTeCl7 (mp-571179) 3 0.6219
SnPCl9 (mp-28293) 3 0.6040
TiPCl9 (mp-27664) 3 0.5840
AlSeCl7 (mp-649130) 3 0.6384
Sr2ZnNi2(PO4)4 (mvc-15106) 5 0.8353
K2MnSO4F3 (mp-19304) 5 0.8109
K2Cr2HgCl2O7 (mp-566274) 5 0.8264
MoPNCl6O (mp-649091) 5 0.8186
K2NiP2WO10 (mp-566161) 5 0.8285
Hg (mp-864900) 1 1.6730
S (mp-655141) 1 1.5874
Si (mp-644693) 1 1.6219
Si (mp-676011) 1 1.3250
S (mp-608100) 1 1.6196
NiH14C3NCl3O2 (mp-600519) 6 0.6219
FeH14C3Br3NO2 (mp-600524) 6 0.6572
BaLiCaVP2O9 (mp-763851) 6 0.7905
CoH14C3NCl3O2 (mp-600527) 6 0.6576
MnH14C3NCl3O2 (mp-600501) 6 0.7716
CsCrH18Br2N6(ClO4)2 (mp-25512) 7 1.1763
SbTe6H12C4N(OF5)6 (mp-709549) 7 1.0727
RuH24C7S3NCl3O4 (mp-738597) 7 1.0749
K2Mo2H12C4N(OF3)3 (mp-744190) 7 0.8356
Al2P2H8C2NO8F (mp-708964) 7 1.1831
NaCa3UH16C3SO25F (mp-707264) 8 1.6686
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.4307
FeP2H24C8S4NClO4 (mp-744839) 8 1.3291
CoP2H24C8S4NClO4 (mp-746679) 8 1.2855
GaCoPH18C9NCl2O3 (mp-605176) 8 1.4442
Scroll to show top 5 similar elemental, binary, ternary, quaternary, etc. structures.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
VASP PAW: P Cl Ti_pv
Final Energy/Atom
-4.0467 eV
Corrected Energy
-517.9773 eV
-517.9773 eV = -517.9773 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
  • 23138

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)