material

TaBe12

ID:

mp-567842

DOI:

10.17188/1183325


Tags: Beryllium tantalum (12/1)

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
Non-magnetic
Formation Energy / Atom
-0.152 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
4.28 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
InP (mp-20351) <1 1 1> <1 0 0> 0.000 61.5
Mg (mp-153) <0 0 1> <1 0 0> 0.001 61.5
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.003 215.3
CdS (mp-672) <1 0 1> <1 1 0> 0.003 130.5
Ge (mp-32) <1 0 0> <0 0 1> 0.003 266.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.003 266.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.005 61.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.006 61.5
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.006 206.3
CdS (mp-672) <0 0 1> <1 0 0> 0.006 30.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.009 215.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.010 106.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 0 0> 0.011 184.5
Al (mp-134) <1 0 0> <0 0 1> 0.011 213.1
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.013 206.3
CsI (mp-614603) <1 1 1> <1 0 0> 0.019 215.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.024 266.4
CdS (mp-672) <1 0 0> <1 1 0> 0.031 87.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.038 213.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.046 266.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.051 266.4
Si (mp-149) <1 0 0> <0 0 1> 0.055 266.4
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.058 30.8
ZnO (mp-2133) <1 0 0> <1 1 0> 0.063 87.0
SiC (mp-11714) <1 1 1> <1 1 1> 0.065 275.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.068 213.1
BN (mp-984) <0 0 1> <1 0 0> 0.080 276.8
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.084 304.5
BN (mp-984) <1 1 1> <1 1 0> 0.086 304.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.086 184.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.087 184.5
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.093 130.5
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.097 307.6
LaF3 (mp-905) <0 0 1> <1 0 0> 0.103 92.3
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.109 92.3
PbS (mp-21276) <1 1 1> <1 0 0> 0.111 61.5
TiO2 (mp-390) <1 0 1> <1 1 1> 0.115 275.1
TiO2 (mp-390) <1 1 0> <1 1 0> 0.117 261.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.120 106.5
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.123 217.5
Au (mp-81) <1 0 0> <1 1 0> 0.128 87.0
Ag (mp-124) <1 0 0> <1 1 0> 0.131 87.0
Ag (mp-124) <1 1 0> <1 0 0> 0.141 123.0
Au (mp-81) <1 1 0> <1 0 0> 0.147 123.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.149 213.1
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.158 130.5
Cu (mp-30) <1 0 0> <0 0 1> 0.160 53.3
Ni (mp-23) <1 0 0> <0 0 1> 0.164 213.1
GaTe (mp-542812) <0 0 1> <1 0 0> 0.165 153.8
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.166 338.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
261 59 59 0 0 0
59 377 -7 0 0 0
59 -7 377 0 0 0
0 0 0 127 0 0
0 0 0 0 149 0
0 0 0 0 0 149
Compliance Tensor Sij (10-12Pa-1)
4.1 -0.7 -0.7 0 0 0
-0.7 2.8 0.2 0 0 0
-0.7 0.2 2.8 0 0 0
0 0 0 7.9 0 0
0 0 0 0 6.7 0
0 0 0 0 0 6.7
Shear Modulus GV
145 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
140 GPa
Bulk Modulus KR
137 GPa
Shear Modulus GVRH
143 GPa
Bulk Modulus KVRH
137 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.11

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Ta_pv Be_sv
Final Energy/Atom
-4.5068 eV
Corrected Energy
-58.5886 eV
-58.5886 eV = -58.5886 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 616426
  • 109317

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)