material

ThO2
ID:

mp-643
DOI:

10.17188/1280229

Tags: Thorium dioxide Thorium oxide Thorianite Thoria High pressure experimental phase

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
-4.387 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
9.88 g/cm3

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

Decomposes To
Stable
Band Gap
4.419 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.000 157.9
GaSe (mp-1943) <0 0 1> <1 1 1> 0.000 164.1
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.000 218.8
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.001 157.9
InP (mp-20351) <1 0 0> <1 0 0> 0.002 284.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.004 164.1
MgO (mp-1265) <1 1 1> <1 1 1> 0.015 218.8
C (mp-48) <0 0 1> <1 1 1> 0.016 164.1
Ag (mp-124) <1 1 0> <1 1 0> 0.024 268.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.027 63.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.056 189.5
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.059 164.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.061 63.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.064 284.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.072 134.0
Au (mp-81) <1 0 0> <1 0 0> 0.072 157.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.084 94.7
Mg (mp-153) <1 0 0> <1 0 0> 0.099 252.6
Au (mp-81) <1 1 0> <1 1 0> 0.102 268.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.111 284.2
C (mp-66) <1 0 0> <1 0 0> 0.140 63.2
GaN (mp-804) <1 0 0> <1 0 0> 0.169 252.6
BN (mp-984) <1 0 1> <1 1 0> 0.185 178.6
Ag (mp-124) <1 0 0> <1 0 0> 0.189 157.9
CdS (mp-672) <1 0 0> <1 1 0> 0.193 312.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.216 31.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.218 44.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.219 284.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.220 63.2
AlN (mp-661) <0 0 1> <1 0 0> 0.235 315.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.278 63.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.285 284.2
ZnO (mp-2133) <1 1 1> <1 1 0> 0.295 312.6
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.313 252.6
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.325 134.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.334 157.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.336 89.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.343 218.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.346 252.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.356 315.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.358 31.6
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.368 218.8
GaN (mp-804) <1 1 0> <1 1 0> 0.381 89.3
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.423 221.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.433 157.9
WS2 (mp-224) <1 1 0> <1 0 0> 0.456 157.9
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.466 221.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.469 44.7
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.475 44.7
GaN (mp-804) <0 0 1> <1 0 0> 0.475 284.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
351 107 107 0 0 -0
107 351 107 -0 0 0
107 107 351 0 -0 0
0 -0 0 71 0 0
0 0 -0 0 71 0
-0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.8 -0.8 0 0 0
-0.8 3.3 -0.8 0 0 0
-0.8 -0.8 3.3 0 0 0
0 0 0 14.2 0 0
0 0 0 0 14.2 0
0 0 0 0 0 14.2
Shear Modulus GV
91 GPa
Bulk Modulus KV
188 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
188 GPa
Shear Modulus GVRH
88 GPa
Bulk Modulus KVRH
188 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BeInBi (mp-631497) 0.0000 0.720 3
AlAgB (mp-631568) 0.0000 0.914 3
VFeTe (mp-961656) 0.0000 0.153 3
MnFeTe (mp-1008872) 0.0000 0.120 3
KCuO (mp-1009020) 0.0000 0.855 3
Mn2Sb (mp-1008891) 0.0000 0.074 2
Mn2Sb (mp-1008875) 0.0000 0.074 2
Ti2Al (mp-1008753) 0.0000 0.894 2
Ti2In (mp-1008702) 0.0000 0.646 2
PdN2 (mp-1008820) 0.0000 1.404 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1016/0021-9517(84)90239-2
Addition of amines to conjugated dienes to yield unsaturated amines was carried out over solid base catalysts such as MgO, CaO, SrO, La2O3, ThO2, and ZrO2. Dimethylamine, ethylamine, piperidine, anili [...]
10.1016/j.electacta.2013.09.154
A mixture of 100g LiClKCl (44.8:55.2wt.%, analytical reagent grade) was dried under vacuum for more than 72h at 523K to remove the excessive water. Then the salt mixture was melted in a 150cm3 a [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition ThO2.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Th O
Final Energy/Atom
-9.6794 eV
Corrected Energy
-30.4427 eV
-30.4427 eV = -29.0381 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 28778
  • 647528
  • 647527
  • 61585
  • 246706
  • 105550
  • 647529
  • 647530
  • 647523
  • 77691
  • 647525
  • 61586
  • 77690
  • 601173
  • 647531
  • 236586
  • 647524
  • 53999
  • 28685
Submitted by
User remarks:
  • High pressure experimental phase
  • Thorianite
  • Thorium oxide

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)