material

Th

ID:

mp-37

DOI:

10.17188/1207291

Warnings: [?]
  1. Volume change > 20.0%

Tags: Thorium - HP Thorium - alpha Thorium Cerium thorium (1/1)

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
Unknown
Formation Energy / Atom
0.000 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
12.03 g/cm3

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

Decomposes To
Stable
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
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 ↑ ↓

  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 176.1
AlN (mp-661) <1 0 1> <1 0 0> 279.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 127.1
GaAs (mp-2534) <1 0 0> <1 0 0> 127.1
GaAs (mp-2534) <1 1 1> <1 1 1> 176.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 203.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 107.8
AlN (mp-661) <0 0 1> <1 1 1> 176.1
AlN (mp-661) <1 0 0> <1 1 0> 107.8
AlN (mp-661) <1 1 0> <1 1 0> 107.8
AlN (mp-661) <1 1 1> <1 1 0> 359.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 323.5
GaAs (mp-2534) <1 1 0> <1 1 0> 143.8
GaN (mp-804) <0 0 1> <1 0 0> 203.3
GaN (mp-804) <1 0 1> <1 0 0> 279.6
SiO2 (mp-6930) <0 0 1> <1 0 0> 177.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 228.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 107.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 287.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 127.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 127.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 143.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 71.9
KTaO3 (mp-3614) <1 1 1> <1 1 0> 143.8
CdS (mp-672) <0 0 1> <1 0 0> 76.2
CdS (mp-672) <1 0 0> <1 1 0> 251.6
CdS (mp-672) <1 1 0> <1 1 0> 143.8
LiF (mp-1138) <1 0 0> <1 0 0> 127.1
LiF (mp-1138) <1 1 0> <1 1 0> 71.9
LiF (mp-1138) <1 1 1> <1 1 0> 143.8
Te2W (mp-22693) <0 0 1> <1 0 0> 177.9
Te2W (mp-22693) <0 1 0> <1 1 0> 107.8
Te2W (mp-22693) <1 1 0> <1 1 0> 107.8
Te2W (mp-22693) <1 1 1> <1 1 1> 220.1
YVO4 (mp-19133) <1 1 1> <1 0 0> 254.1
GaN (mp-804) <1 0 0> <1 1 0> 323.5
GaN (mp-804) <1 1 1> <1 0 0> 127.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 44.0
Ag (mp-124) <1 1 1> <1 1 0> 143.8
SiO2 (mp-6930) <1 0 1> <1 0 0> 279.6
KCl (mp-23193) <1 0 0> <1 0 0> 203.3
GaSe (mp-1943) <0 0 1> <1 1 0> 251.6
BN (mp-984) <0 0 1> <1 0 0> 177.9
BN (mp-984) <1 1 0> <1 1 0> 323.5
InAs (mp-20305) <1 0 0> <1 1 1> 308.1
InAs (mp-20305) <1 1 0> <1 1 0> 107.8
ZnSe (mp-1190) <1 1 1> <1 1 1> 176.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 127.1
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 308.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 76.2
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
1.25 J/m2 (0.08 eV/Å2)
Weighted work function Φ
3.12 eV
Shape factor η
5.05
Surface energy anisotropy αγ
0.036
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(102) 1.20, 0.07 3.12 0.34
(212) 1.25, 0.08 3.13 0.45
(210) 1.32, 0.08 3.07 0.20
(111) 1.33, 0.08 2.99 0.01

Elasticity

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.

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -7.415 32.045 3.173 3.104
pack_evans_james -7.415 32.044 0.352 2.374
vinet -7.415 32.039 3.202 3.582
tait -7.415 32.029 0.357 4.461
birch_euler -7.415 32.037 0.399 -0.598
pourier_tarantola -7.415 32.042 0.059 1.374
birch_lagrange -7.419 32.061 0.215 5.159
murnaghan -7.414 32.059 0.346 2.311
Equations reference

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.4008 0.028 4
CrFeCoNi (mp-1012640) 0.5627 0.057 4
YDy3 (mp-979924) 0.0061 0.020 2
RhPt3 (mp-974616) 0.0067 0.000 2
TbY3 (mp-972170) 0.0067 0.025 2
AcLa3 (mp-985059) 0.0036 0.008 2
ZnRh3 (mp-971779) 0.0015 0.015 2
LiCa6Ge (mp-12609) 0.0613 0.184 3
ZnCu2Ni (mp-30593) 0.3823 0.002 3
Cr22Ni50Mo3 (mp-767825) 0.4111 0.000 3
GaCo2Ni (mp-1018060) 0.1501 0.080 3
CrCoPt2 (mp-570863) 0.2051 0.035 3
Sc (mp-36) 0.0613 0.044 1
Dy (mp-10750) 0.0551 0.014 1
Eu (mp-623532) 0.0613 0.075 1
Hg (mp-753304) 0.0602 0.012 1
Sm (mp-21377) 0.0613 0.011 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
258
U Values
--
Pseudopotentials
VASP PAW: Th
Final Energy/Atom
-7.4119 eV
Corrected Energy
-7.4119 eV
-7.4119 eV = -7.4119 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104198
  • 76039
  • 52520
  • 44780
  • 106157
  • 622288
  • 653234
  • 53787

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)