material

CsTiCl3

ID:

mp-28283

DOI:

10.17188/1202414

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase Cesium trichlorotitanate(II)

Material Details

Final Magnetic Moment
2.461 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
-2.049 eV

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

Energy Above Hull / Atom
0.018 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
3.31 g/cm3

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

Decomposes To
Cs3Ti2Cl9 + Ti
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.001 152.3
Cu (mp-30) <1 1 1> <0 0 1> 0.002 203.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.003 203.1
BN (mp-984) <0 0 1> <0 0 1> 0.004 152.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.004 50.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.007 152.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.007 152.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.009 150.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.009 203.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.015 203.1
ZnO (mp-2133) <0 0 1> <1 1 0> 0.015 75.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.015 203.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.015 130.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.015 130.3
AlN (mp-661) <1 0 1> <1 1 0> 0.016 300.9
C (mp-48) <0 0 1> <1 0 0> 0.018 217.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.020 217.1
Al (mp-134) <1 0 0> <1 0 0> 0.021 130.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.021 217.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.022 203.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.024 203.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.025 50.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.029 347.4
AlN (mp-661) <0 0 1> <1 0 0> 0.030 347.4
BN (mp-984) <1 0 0> <1 0 1> 0.033 133.6
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.034 304.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.037 152.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.039 225.7
BN (mp-984) <1 1 0> <0 0 1> 0.041 101.5
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.042 217.1
C (mp-66) <1 1 1> <0 0 1> 0.042 152.3
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.044 260.6
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.046 260.6
C (mp-66) <1 0 0> <1 0 1> 0.047 267.2
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.047 267.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.049 130.3
CdS (mp-672) <0 0 1> <0 0 1> 0.051 203.1
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.054 217.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.056 50.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.057 225.7
Ni (mp-23) <1 1 1> <0 0 1> 0.059 152.3
Si (mp-149) <1 1 1> <0 0 1> 0.059 50.8
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.061 347.4
AlN (mp-661) <1 1 0> <1 0 0> 0.064 347.4
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.064 200.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.064 203.1
BN (mp-984) <1 0 1> <1 0 0> 0.067 260.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.068 130.3
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.069 130.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.070 203.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
23 9 10 -0 -0 -0
9 23 10 -0 -0 -0
10 10 48 0 -0 -0
-0 -0 0 8 -0 -0
-0 -0 -0 -0 8 -0
-0 -0 -0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
55.2 -19 -7.2 0 0 0
-19 55.2 -7.2 0 0 0
-7.2 -7.2 23.6 0 0 0
0 0 0 121 0 0
0 0 0 0 121 0
0 0 0 0 0 148.4
Shear Modulus GV
9 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
0.63
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2LiGaF6 (mp-6654) 0.7308 0.000 4
CsScCl3 (mp-27359) 0.3931 0.017 3
RbTiBr3 (mp-569807) 0.2294 0.000 3
CsTiBr3 (mp-22962) 0.3853 0.000 3
RbTiCl3 (mp-28282) 0.2009 0.000 3
CsFeCl3 (mp-29400) 0.3840 0.006 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: Cl Ti_pv Cs_sv
Final Energy/Atom
-4.5529 eV
Corrected Energy
-45.5291 eV
-45.5291 eV = -45.5291 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 49748
Submitted by
User remarks:
  • High pressure experimental phase
  • Cesium trichlorotitanate(II)

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)