material

ThB6

ID:

mp-1756

DOI:

10.17188/1192569


Tags: Thorium hexaboride Thorium octahedro-hexaboride Thorium boride (1/6)

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
-0.486 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
7.10 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
Pm3m [221]
Hall
-P 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.000 152.1
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.001 204.9
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.002 215.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.007 262.9
C (mp-48) <0 0 1> <1 1 1> 0.009 204.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.009 152.1
BN (mp-984) <0 0 1> <1 1 1> 0.010 87.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.011 135.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.018 215.1
GaN (mp-804) <0 0 1> <1 1 1> 0.019 117.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.021 152.1
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.024 87.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.026 262.9
GaSe (mp-1943) <0 0 1> <1 1 1> 0.026 87.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.027 215.1
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.029 338.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.031 152.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.034 87.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.039 304.2
C (mp-66) <1 1 1> <1 1 1> 0.046 87.8
C (mp-66) <1 1 0> <1 1 0> 0.049 71.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.058 215.1
Mg (mp-153) <1 1 1> <1 0 0> 0.061 270.4
SiC (mp-11714) <1 1 0> <1 1 0> 0.067 215.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.068 152.1
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.073 310.7
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.079 87.8
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.081 204.9
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.083 262.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.087 95.6
Si (mp-149) <1 1 1> <1 1 1> 0.088 204.9
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.091 239.0
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.092 95.6
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.095 219.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.098 304.2
C (mp-48) <1 1 1> <1 1 0> 0.100 167.3
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.105 117.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.111 95.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.117 135.2
LiF (mp-1138) <1 1 1> <1 1 1> 0.121 29.3
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.128 71.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.128 23.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.129 67.6
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.135 234.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.141 152.1
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.149 321.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.149 16.9
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.153 310.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.168 215.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.169 219.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
507 41 41 0 0 0
41 507 41 0 0 0
41 41 507 0 0 0
0 0 0 77 0 0
0 0 0 0 77 0
0 0 0 0 0 77
Compliance Tensor Sij (10-12Pa-1)
2 -0.2 -0.2 0 0 0
-0.2 2 -0.2 0 0 0
-0.2 -0.2 2 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 13
Shear Modulus GV
139 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
105 GPa
Bulk Modulus KR
197 GPa
Shear Modulus GVRH
122 GPa
Bulk Modulus KVRH
197 GPa
Elastic Anisotropy
1.62
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: B Th
Final Energy/Atom
-7.2689 eV
Corrected Energy
-50.8825 eV
-50.8825 eV = -50.8825 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 615584
  • 615559
  • 81546
  • 615564
  • 615568
  • 615572
  • 615576
  • 615582
  • 24703

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)