material

Sc3TlB

ID:

mp-10140

DOI:

10.17188/1186672


Tags: Scandium thallium boride (3/1/1)

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
-0.357 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
5.63 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]
InSb (mp-20012) <1 1 0> <1 1 0> 0.000 62.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.000 44.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 22.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.001 93.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.001 93.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.001 152.5
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.002 132.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.002 62.3
CdSe (mp-2691) <1 1 1> <1 1 1> 0.002 266.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.002 44.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.002 114.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.002 114.4
Mg (mp-153) <0 0 1> <1 1 1> 0.003 114.4
BN (mp-984) <0 0 1> <1 1 1> 0.007 38.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.009 198.1
GaSb (mp-1156) <1 1 1> <1 1 1> 0.009 266.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.018 110.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.018 38.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.019 38.1
Ge (mp-32) <1 1 0> <1 1 0> 0.019 93.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.020 280.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.022 110.1
Ni (mp-23) <1 0 0> <1 0 0> 0.024 110.1
PbSe (mp-2201) <1 1 1> <1 1 1> 0.024 266.9
GaSe (mp-1943) <0 0 1> <1 1 1> 0.028 38.1
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.029 266.9
InP (mp-20351) <1 0 0> <1 0 0> 0.033 176.1
InAs (mp-20305) <1 1 1> <1 1 1> 0.039 266.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.040 124.5
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.041 190.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.042 186.8
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.055 311.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.056 280.2
LiF (mp-1138) <1 1 1> <1 1 1> 0.057 114.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.058 93.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.067 249.1
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.069 114.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.070 93.4
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.075 249.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.080 152.5
GaAs (mp-2534) <1 0 0> <1 1 1> 0.082 266.9
Al (mp-134) <1 1 1> <1 1 1> 0.083 114.4
Al (mp-134) <1 1 0> <1 1 0> 0.084 93.4
Au (mp-81) <1 0 0> <1 0 0> 0.088 88.1
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.088 190.6
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.105 198.1
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.112 62.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.112 44.0
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.114 266.9
AlN (mp-661) <1 0 1> <1 1 1> 0.118 266.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 32 32 0 0 0
32 158 32 0 0 0
32 32 158 0 0 0
0 0 0 49 0 0
0 0 0 0 49 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
6.8 -1.1 -1.1 0 0 0
-1.1 6.8 -1.1 0 0 0
-1.1 -1.1 6.8 0 0 0
0 0 0 20.5 0 0
0 0 0 0 20.5 0
0 0 0 0 0 20.5
Shear Modulus GV
54 GPa
Bulk Modulus KV
74 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
74 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
74 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: B Sc_sv Tl_d
Final Energy/Atom
-5.9641 eV
Corrected Energy
-29.8204 eV
-29.8204 eV = -29.8204 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44586

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)