material

Th2BiTe

ID:

mp-865224

DOI:

10.17188/1310526


Material Details

Final Magnetic Moment
0.006 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-0.842 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
11.23 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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
Mg (mp-153) <0 0 1> <1 1 1> 0.001 105.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.003 85.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.003 60.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.003 85.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.003 60.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.026 105.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.027 105.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.032 257.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.036 303.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.036 257.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.049 303.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.053 60.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.063 85.9
C (mp-48) <1 0 0> <1 1 0> 0.079 171.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.086 171.8
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.087 105.2
BN (mp-984) <0 0 1> <1 0 0> 0.101 303.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.123 303.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.125 257.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.129 105.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.143 303.7
Ni (mp-23) <1 0 0> <1 0 0> 0.145 60.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.151 243.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.156 182.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.159 243.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.172 303.7
Al (mp-134) <1 1 0> <1 1 0> 0.206 257.7
Si (mp-149) <1 1 0> <1 1 0> 0.206 85.9
Si (mp-149) <1 0 0> <1 0 0> 0.206 60.7
C (mp-48) <1 1 0> <1 0 0> 0.208 303.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.219 85.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.219 60.7
Ge (mp-32) <1 0 0> <1 0 0> 0.222 303.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.242 303.7
CsI (mp-614603) <1 1 1> <1 1 1> 0.246 105.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.246 85.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.246 60.7
SiC (mp-7631) <1 0 1> <1 0 0> 0.290 243.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.305 303.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.326 257.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.359 303.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.371 60.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.394 303.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.401 257.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.416 243.0
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.423 303.7
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.456 257.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.460 303.7
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.485 105.2
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.490 303.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
141 48 48 0 0 0
48 141 48 0 0 0
48 48 141 0 0 0
0 0 0 46 0 0
0 0 0 0 46 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
8.6 -2.2 -2.2 0 0 0
-2.2 8.6 -2.2 0 0 0
-2.2 -2.2 8.6 0 0 0
0 0 0 21.8 0 0
0 0 0 0 21.8 0
0 0 0 0 0 21.8
Shear Modulus GV
46 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PrDyTl2 (mp-976142) 0.0000 0.000 3
LiDyHg2 (mp-861886) 0.0000 0.000 3
LiPdAu2 (mp-861930) 0.0000 0.000 3
Tm2CuPt (mp-865317) 0.0000 0.000 3
LuThTc2 (mp-865416) 0.0000 0.091 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.058 4
LiMgSbPt (mp-571584) 0.0000 0.086 4
LiMgSbPd (mp-10179) 0.0000 0.074 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
K3Hg (mp-983388) 0.0000 0.063 2
SbPt3 (mp-973353) 0.0000 0.123 2
ScZn3 (mp-973143) 0.0000 0.018 2
Yb3Os (mp-980006) 0.0000 0.236 2
SmCd3 (mp-867158) 0.0000 0.000 2
Br (mp-673171) 0.0000 0.630 1
Ti (mp-73) 0.0000 0.112 1
I (mp-684663) 0.0000 0.446 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.139 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

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Th Bi Te
Final Energy/Atom
-6.3070 eV
Corrected Energy
-25.2282 eV
-25.2282 eV = -25.2282 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)