material

TaB2

ID:

mp-1108

DOI:

10.17188/1187553


Tags: Tantalum boride (1/2)

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
-0.653 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
12.12 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

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]
SiC (mp-8062) <1 1 1> <0 0 1> 0.000 33.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.001 74.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.001 8.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.003 157.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.003 8.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.004 157.8
SiC (mp-11714) <1 1 1> <0 0 1> 0.011 274.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.011 72.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.012 108.0
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.013 172.5
GaN (mp-804) <0 0 1> <0 0 1> 0.019 108.0
Cu (mp-30) <1 1 1> <0 0 1> 0.026 157.8
BN (mp-984) <1 0 1> <1 1 0> 0.031 161.4
LaF3 (mp-905) <1 1 0> <1 1 1> 0.039 276.6
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.047 51.8
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.071 20.7
CsI (mp-614603) <1 1 1> <0 0 1> 0.088 108.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.097 33.2
C (mp-48) <1 1 0> <1 0 1> 0.098 66.4
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.102 207.0
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.106 265.4
SiC (mp-7631) <1 0 0> <1 0 0> 0.115 93.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.118 176.0
Ge (mp-32) <1 1 1> <0 0 1> 0.118 58.1
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.122 212.3
SiC (mp-11714) <1 1 0> <1 1 0> 0.125 53.8
SiC (mp-11714) <1 0 0> <1 0 0> 0.125 31.1
Ag (mp-124) <1 1 1> <0 0 1> 0.126 207.6
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.130 186.3
TiO2 (mp-390) <1 1 0> <1 1 1> 0.131 158.1
CdTe (mp-406) <1 1 0> <1 0 0> 0.150 62.1
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.153 93.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.154 207.6
InSb (mp-20012) <1 1 0> <1 0 0> 0.159 62.1
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.172 197.2
GaAs (mp-2534) <1 1 0> <1 0 0> 0.179 93.2
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.180 207.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.187 132.9
AlN (mp-661) <1 1 0> <1 1 0> 0.191 53.8
AlN (mp-661) <1 0 0> <1 0 0> 0.192 31.1
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.196 124.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.201 166.1
Al (mp-134) <1 1 0> <1 0 0> 0.203 93.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.204 74.7
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.207 166.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.211 157.8
WS2 (mp-224) <1 0 0> <1 0 0> 0.215 227.7
PbS (mp-21276) <1 0 0> <1 0 1> 0.220 252.1
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.224 225.6
GaTe (mp-542812) <1 0 0> <0 0 1> 0.227 132.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
593 148 196 0 0 0
148 593 196 0 0 0
196 196 461 0 0 0
0 0 0 209 0 0
0 0 0 0 209 0
0 0 0 0 0 223
Compliance Tensor Sij (10-12Pa-1)
2 -0.3 -0.7 0 0 0
-0.3 2 -0.7 0 0 0
-0.7 -0.7 2.8 0 0 0
0 0 0 4.8 0 0
0 0 0 0 4.8 0
0 0 0 0 0 4.5
Shear Modulus GV
202 GPa
Bulk Modulus KV
303 GPa
Shear Modulus GR
197 GPa
Bulk Modulus KR
301 GPa
Shear Modulus GVRH
200 GPa
Bulk Modulus KVRH
302 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: B Ta_pv
Final Energy/Atom
-9.0561 eV
Corrected Energy
-27.1683 eV
-27.1683 eV = -27.1683 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 615508
  • 615520
  • 602947
  • 615525
  • 615494
  • 615498
  • 44588
  • 615501
  • 615505
  • 615507
  • 30420
  • 108085
  • 30329
  • 615518

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)