material

ThCl4

ID:

mp-567431

DOI:

10.17188/1273870


Tags: Thorium chloride - alpha

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
Non-magnetic
Formation Energy / Atom
-2.638 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.

Density
4.45 g/cm3

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

Decomposes To
Stable
Band Gap
3.638 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
I41/a [88]
Hall
I 4bw 1bw
Point Group
4/m
Crystal System
tetragonal

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]
InAs (mp-20305) <1 0 0> <0 0 1> 0.000 343.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.000 343.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.002 43.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.007 343.8
Ag (mp-124) <1 0 0> <0 0 1> 0.010 85.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.010 43.0
Cu (mp-30) <1 0 0> <1 0 0> 0.012 170.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.015 300.8
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.021 240.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.022 343.8
C (mp-66) <1 0 0> <0 0 1> 0.023 214.8
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.023 214.8
Au (mp-81) <1 0 0> <0 0 1> 0.029 85.9
GaSb (mp-1156) <1 0 0> <0 0 1> 0.031 343.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.031 214.8
Al (mp-134) <1 0 0> <0 0 1> 0.032 214.8
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.033 343.8
LaF3 (mp-905) <1 0 0> <0 0 1> 0.033 214.8
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.043 190.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.044 343.8
AlN (mp-661) <1 1 1> <1 0 1> 0.046 286.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.055 214.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.057 214.8
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.057 343.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.058 214.8
Te2W (mp-22693) <0 0 1> <1 1 0> 0.064 240.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.066 214.8
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.068 214.8
LaF3 (mp-905) <1 0 1> <1 0 1> 0.083 286.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.083 214.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.089 300.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.090 300.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.091 120.4
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.098 214.8
CdTe (mp-406) <1 0 0> <0 0 1> 0.099 43.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.101 240.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.101 240.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.101 170.2
Cu (mp-30) <1 1 0> <0 0 1> 0.106 343.8
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.109 300.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.110 43.0
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.122 300.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.125 43.0
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.127 300.8
AlN (mp-661) <0 0 1> <1 1 1> 0.134 127.8
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.134 171.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.140 214.8
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.142 214.8
BN (mp-984) <0 0 1> <0 0 1> 0.143 214.8
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.158 286.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
36 8 20 0 0 -3
8 36 20 0 0 3
20 20 74 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
-3 3 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
36.3 -5.6 -8.5 0 0 34.2
-5.6 36.3 -8.5 0 0 -34.2
-8.5 -8.5 18.3 0 0 0
0 0 0 74.3 0 0
0 0 0 0 74.3 0
34.2 -34.2 0 0 0 381
Shear Modulus GV
12 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
3.70
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
216
U Values
--
Pseudopotentials
VASP PAW: Th Cl
Final Energy/Atom
-5.1231 eV
Corrected Energy
-51.2314 eV
-51.2314 eV = -51.2314 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 6055

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)