material

TaBe2

ID:

mp-2676

DOI:

10.17188/1201234


Tags: Beryllium tantalum (2/1)

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
-0.196 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
9.52 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
Fd3m [227]
Hall
F 4d 2 3 1d
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]
Cu (mp-30) <1 0 0> <1 0 0> 0.001 170.2
Cu (mp-30) <1 1 1> <1 1 1> 0.001 294.8
BN (mp-984) <1 0 1> <1 1 1> 0.007 221.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.007 212.8
Al (mp-134) <1 0 0> <1 0 0> 0.008 212.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.014 294.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.033 221.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.040 212.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.047 294.8
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.047 294.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.047 294.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.048 221.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.073 297.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.076 340.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.093 340.5
CdS (mp-672) <0 0 1> <1 1 1> 0.118 294.8
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.127 221.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.128 42.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.130 60.2
TePb (mp-19717) <1 1 1> <1 1 1> 0.130 73.7
TiO2 (mp-390) <0 0 1> <1 1 0> 0.139 300.9
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.142 300.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.147 170.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.149 240.7
SiC (mp-8062) <1 1 1> <1 1 1> 0.150 294.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.156 240.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.169 180.6
NaCl (mp-22862) <1 1 1> <1 1 1> 0.169 221.1
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.187 300.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.200 340.5
GaN (mp-804) <0 0 1> <1 1 0> 0.204 180.6
LaF3 (mp-905) <1 0 0> <1 0 0> 0.205 212.8
Ni (mp-23) <1 0 0> <1 0 0> 0.209 212.8
Ag (mp-124) <1 0 0> <1 0 0> 0.212 85.1
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.213 240.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.213 42.6
SiC (mp-7631) <0 0 1> <1 1 0> 0.218 300.9
C (mp-66) <1 1 0> <1 0 0> 0.223 340.5
SiC (mp-11714) <0 0 1> <1 1 0> 0.224 300.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.235 212.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.246 180.6
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.263 147.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.306 212.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.308 340.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.310 85.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.343 212.8
AlN (mp-661) <1 1 0> <1 1 0> 0.355 240.7
Au (mp-81) <1 0 0> <1 0 0> 0.364 85.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.369 180.6
Al (mp-134) <1 1 0> <1 1 0> 0.370 180.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
312 95 95 0 0 0
95 312 95 0 0 0
95 95 312 0 0 0
0 0 0 125 0 0
0 0 0 0 125 0
0 0 0 0 0 125
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.9 -0.9 0 0 0
-0.9 3.7 -0.9 0 0 0
-0.9 -0.9 3.7 0 0 0
0 0 0 8 0 0
0 0 0 0 8 0
0 0 0 0 0 8
Shear Modulus GV
118 GPa
Bulk Modulus KV
168 GPa
Shear Modulus GR
118 GPa
Bulk Modulus KR
168 GPa
Shear Modulus GVRH
118 GPa
Bulk Modulus KVRH
168 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Be_sv Ta_pv
Final Energy/Atom
-6.6337 eV
Corrected Energy
-39.8022 eV
-39.8022 eV = -39.8022 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58739
  • 616428

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)