material

Ta2O5

ID:

mvc-4415

DOI:

10.17188/1321001


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
-3.356 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
7.37 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
2.727 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
Pmnm [59]
Hall
P 2ac 2ac 1ac
Point Group
mmm
Crystal System
orthorhombic
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]
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.011 288.3
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.012 144.1
Si (mp-149) <1 1 0> <0 1 1> 0.024 211.7
C (mp-48) <1 0 0> <0 1 1> 0.025 211.7
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.025 211.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.030 61.1
C (mp-66) <1 1 0> <0 0 1> 0.044 290.0
Mg (mp-153) <1 1 0> <1 1 0> 0.046 144.1
LiTaO3 (mp-3666) <0 0 1> <0 1 1> 0.054 211.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.055 137.4
Au (mp-81) <1 1 1> <0 1 1> 0.064 211.7
KCl (mp-23193) <1 1 1> <0 1 1> 0.076 211.7
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.078 211.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.081 290.0
LiNbO3 (mp-3731) <0 0 1> <0 1 1> 0.081 211.7
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.083 259.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.083 198.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.084 259.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.084 76.3
BN (mp-984) <1 1 0> <0 1 0> 0.087 101.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.088 76.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.090 167.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.090 167.9
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.090 290.0
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.093 30.5
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.097 216.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.101 137.4
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.108 216.2
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.108 290.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.109 76.3
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.116 253.4
Mg (mp-153) <0 0 1> <0 0 1> 0.128 167.9
Ag (mp-124) <1 1 1> <0 1 1> 0.128 211.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.128 30.5
CsI (mp-614603) <1 1 0> <0 1 1> 0.131 264.6
Ni (mp-23) <1 0 0> <0 0 1> 0.141 61.1
Ag (mp-124) <1 0 0> <0 0 1> 0.145 137.4
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.147 152.6
GaN (mp-804) <1 1 0> <1 1 0> 0.158 144.1
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.161 216.2
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.162 216.2
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.181 216.2
Mg (mp-153) <1 0 0> <0 0 1> 0.188 167.9
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.190 288.3
GaP (mp-2490) <1 1 0> <0 1 1> 0.206 211.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.211 76.3
BN (mp-984) <1 0 1> <0 0 1> 0.211 198.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.213 167.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.214 61.1
GaN (mp-804) <0 0 1> <1 1 0> 0.225 72.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
370 101 79 0 0 0
101 343 188 0 0 0
79 188 349 0 0 0
0 0 0 20 0 0
0 0 0 0 61 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
3 -0.7 -0.3 0 0 0
-0.7 4.3 -2.2 0 0 0
-0.3 -2.2 4.1 0 0 0
0 0 0 50.9 0 0
0 0 0 0 16.4 0
0 0 0 0 0 17.4
Shear Modulus GV
74 GPa
Bulk Modulus KV
200 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
198 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
199 GPa
Elastic Anisotropy
2.70
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Ta_pv O
Final Energy/Atom
-9.7660 eV
Corrected Energy
-143.7467 eV
-143.7467 eV = -136.7238 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ion_substituition

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)