material

TiClO

ID:

mp-22992

DOI:

10.17188/1199145


Tags: High pressure experimental phase

Material Details

Final Magnetic Moment
0.001 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
-2.730 eV

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

Energy Above Hull / Atom
0.027 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
3.09 g/cm3

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

Decomposes To
Ti2O3 + TiCl3
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
Pmmn [59]
Hall
P 2 2ab 1ab
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 ↑ ↓

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]
Ag (mp-124) <1 1 1> <0 1 0> 0.005 268.4
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.006 211.2
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.006 295.7
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.007 309.4
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.007 134.2
Ge (mp-32) <1 0 0> <0 1 0> 0.007 134.2
InAs (mp-20305) <1 0 0> <1 1 1> 0.008 309.4
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.008 228.4
SiC (mp-11714) <0 0 1> <0 1 1> 0.008 149.1
SiC (mp-7631) <0 0 1> <0 1 1> 0.009 149.1
SiC (mp-8062) <1 1 1> <0 1 1> 0.011 298.2
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.012 220.9
Al2O3 (mp-1143) <1 1 0> <0 1 0> 0.015 107.3
NaCl (mp-22862) <1 1 1> <1 0 0> 0.016 228.4
InAs (mp-20305) <1 1 0> <1 1 1> 0.017 265.2
Au (mp-81) <1 1 1> <0 1 0> 0.017 268.4
CdSe (mp-2691) <1 0 0> <1 1 1> 0.019 309.4
ZnTe (mp-2176) <1 1 0> <1 1 1> 0.019 265.2
GaAs (mp-2534) <1 0 0> <0 1 0> 0.020 134.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.022 129.9
Fe2O3 (mp-24972) <1 1 0> <1 0 1> 0.023 245.8
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.023 221.0
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.024 107.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.025 65.3
GaSb (mp-1156) <1 0 0> <1 1 1> 0.026 309.4
ZnO (mp-2133) <1 0 0> <0 0 1> 0.027 52.0
Te2W (mp-22693) <1 0 0> <0 0 1> 0.027 194.9
InP (mp-20351) <1 1 0> <1 0 0> 0.027 97.9
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.027 324.8
C (mp-48) <0 0 1> <0 0 1> 0.027 194.9
LiTaO3 (mp-3666) <1 1 0> <1 0 1> 0.028 245.8
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.029 220.9
SiC (mp-11714) <1 0 0> <0 0 1> 0.029 155.9
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.030 134.2
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.032 84.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.032 130.5
PbSe (mp-2201) <1 0 0> <1 1 1> 0.036 309.4
SiC (mp-8062) <1 0 0> <1 1 0> 0.038 211.2
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.038 175.6
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.038 140.5
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.039 221.0
Ni (mp-23) <1 1 1> <1 0 1> 0.040 175.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.040 65.3
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.041 70.2
TePb (mp-19717) <1 1 0> <0 1 1> 0.041 59.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.041 65.3
C (mp-66) <1 0 0> <1 0 0> 0.044 65.3
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.045 140.5
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.045 175.6
BN (mp-984) <1 0 1> <1 0 1> 0.045 140.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
150 5 20 0 0 0
5 7 3 0 0 0
20 3 108 0 0 0
0 0 0 1 0 0
0 0 0 0 33 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
7 -4.7 -1.2 0 0 0
-4.7 146.7 -3.5 0 0 0
-1.2 -3.5 9.6 0 0 0
0 0 0 726.4 0 0
0 0 0 0 30.3 0
0 0 0 0 0 437
Shear Modulus GV
23 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
32.04
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GdSI (mp-556135) 0.3838 0.000 3
FeClO (mp-552787) 0.3724 0.000 3
DySI (mp-28929) 0.2873 0.000 3
CrClO (mp-24905) 0.2820 0.000 3
HoSI (mp-1018731) 0.3349 0.000 3
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: O Cl Ti_pv
Final Energy/Atom
-7.1919 eV
Corrected Energy
-44.5560 eV
-44.5560 eV = -43.1514 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 39314
  • 25657
  • 155833
Submitted by
User remarks:
  • High pressure experimental phase
  • Titanium(III) oxide chloride

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)