material

Ta(ICl)2

ID:

mp-28683

DOI:

10.17188/1202758


Tags: Tantalum diiodide dichloride

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
-1.145 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
4.60 g/cm3

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

Decomposes To
Stable
Band Gap
1.179 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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

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]
CdS (mp-672) <1 0 0> <1 0 0> 0.001 288.6
CdSe (mp-2691) <1 1 0> <0 1 0> 0.002 164.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.002 202.3
C (mp-66) <1 0 0> <1 0 0> 0.002 192.4
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.003 117.5
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.003 117.5
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.003 288.6
SiC (mp-8062) <1 1 0> <0 1 0> 0.004 82.3
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.004 269.7
GaSb (mp-1156) <1 1 0> <0 1 0> 0.004 164.7
C (mp-66) <1 1 0> <0 1 0> 0.005 164.7
TePb (mp-19717) <1 1 0> <0 1 0> 0.005 247.0
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.008 164.7
ZnO (mp-2133) <1 1 0> <0 1 0> 0.009 247.0
PbSe (mp-2201) <1 1 0> <0 1 0> 0.009 164.7
InAs (mp-20305) <1 1 0> <0 1 0> 0.011 164.7
KCl (mp-23193) <1 1 0> <1 0 0> 0.012 288.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.013 96.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.014 126.6
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.015 288.6
GaN (mp-804) <1 1 0> <0 0 1> 0.016 202.3
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.017 288.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.017 202.3
LaAlO3 (mp-2920) <1 1 0> <0 1 0> 0.019 247.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.021 126.6
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.022 96.2
GaN (mp-804) <1 0 0> <1 0 0> 0.023 288.6
Ag (mp-124) <1 1 1> <0 0 1> 0.024 269.7
Mg (mp-153) <1 1 0> <0 0 1> 0.024 202.3
AlN (mp-661) <1 0 0> <1 0 1> 0.025 234.9
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.025 269.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.026 192.4
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.026 269.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.026 288.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.028 288.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.029 253.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.030 126.6
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.030 269.7
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.032 253.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.032 288.6
CdTe (mp-406) <1 1 0> <0 1 0> 0.034 247.0
InSb (mp-20012) <1 1 0> <0 1 0> 0.040 247.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 1 0> 0.041 164.7
Au (mp-81) <1 1 1> <0 0 1> 0.045 269.7
SiC (mp-7631) <1 0 0> <1 0 1> 0.046 234.9
Cu (mp-30) <1 1 0> <0 1 0> 0.057 164.7
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.059 234.9
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.061 164.7
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.061 269.7
ZnO (mp-2133) <1 1 1> <1 1 0> 0.073 126.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 1 -0 0 0 0
1 2 1 0 0 0
-0 1 52 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
370.3 -192 7 0 0 0
-192 666.5 -14.3 0 0 0
7 -14.3 19.7 0 0 0
0 0 0 972.3 0 0
0 0 0 0 1326.9 0
0 0 0 0 0 864.5
Shear Modulus GV
4 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
18.95
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
45
U Values
--
Pseudopotentials
VASP PAW: Cl I Ta_pv
Final Energy/Atom
-4.6244 eV
Corrected Energy
-46.2436 eV
-46.2436 eV = -46.2436 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.51 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.51 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.04 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
2.04 eV
derivative discontinuity
functional
GLLB-SC
0.53 eV

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 69688

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)