material

Ta2NbIr

ID:

mp-864640

DOI:

10.17188/1310073


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
-0.380 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
15.79 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
We have not yet calculated a detailed bandstructure for this material
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdS (mp-672) <0 0 1> <1 1 1> 0.001 291.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.005 291.0
Ni (mp-23) <1 0 0> <1 0 0> 0.021 210.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.034 210.0
MgO (mp-1265) <1 1 1> <1 1 1> 0.061 218.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.062 291.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.063 336.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.063 336.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.083 84.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.108 210.0
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.132 178.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.150 210.0
C (mp-66) <1 1 1> <1 1 1> 0.180 291.0
C (mp-66) <1 0 0> <1 0 0> 0.188 168.0
Ge (mp-32) <1 0 0> <1 0 0> 0.199 168.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.205 178.2
Cu (mp-30) <1 1 1> <1 1 1> 0.206 291.0
Cu (mp-30) <1 0 0> <1 0 0> 0.215 168.0
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.217 291.0
CdS (mp-672) <1 1 1> <1 0 0> 0.232 210.0
C (mp-48) <0 0 1> <1 1 0> 0.242 237.6
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.247 145.5
SiC (mp-11714) <0 0 1> <1 1 0> 0.291 297.0
BN (mp-984) <1 0 1> <1 1 1> 0.295 218.2
SiC (mp-7631) <0 0 1> <1 1 0> 0.301 297.0
GaN (mp-804) <0 0 1> <1 1 0> 0.305 178.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.377 168.0
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.412 218.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.417 118.8
WS2 (mp-224) <0 0 1> <1 1 0> 0.428 178.2
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.429 178.2
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.433 178.2
AlN (mp-661) <1 0 1> <1 1 0> 0.482 178.2
TiO2 (mp-390) <1 0 1> <1 1 0> 0.503 118.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.514 168.0
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.539 145.5
Ni (mp-23) <1 1 0> <1 0 0> 0.547 336.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.551 178.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.551 178.2
SiC (mp-11714) <1 0 1> <1 0 0> 0.617 294.0
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.631 237.6
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.654 237.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.670 252.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.720 210.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.778 168.0
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.805 297.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.822 336.0
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.825 126.0
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.836 210.0
LaF3 (mp-905) <1 0 0> <1 0 0> 0.845 210.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
408 152 152 0 0 0
152 408 152 0 0 0
152 152 408 0 0 0
0 0 0 94 0 0
0 0 0 0 94 0
0 0 0 0 0 94
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.8 -0.8 0 0 0
-0.8 3.1 -0.8 0 0 0
-0.8 -0.8 3.1 0 0 0
0 0 0 10.6 0 0
0 0 0 0 10.6 0
0 0 0 0 0 10.6
Shear Modulus GV
108 GPa
Bulk Modulus KV
237 GPa
Shear Modulus GR
105 GPa
Bulk Modulus KR
237 GPa
Shear Modulus GVRH
107 GPa
Bulk Modulus KVRH
237 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ta_pv Nb_pv Ir
Final Energy/Atom
-11.0520 eV
Corrected Energy
-44.2079 eV
-44.2079 eV = -44.2079 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)