material

ZrTe3

ID:

mp-2089

DOI:

10.17188/1196085


Tags: Zirconium telluride (1/3)

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
-0.693 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
6.37 g/cm3

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

Decomposes To
Stable
Band Gap
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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

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]
Ga2O3 (mp-886) <1 0 1> <1 1 -1> 0.000 230.9
InP (mp-20351) <1 0 0> <0 0 1> 0.001 71.0
GaN (mp-804) <1 1 0> <1 0 0> 0.001 292.4
Mg (mp-153) <0 0 1> <1 0 -1> 0.003 227.3
GaSe (mp-1943) <0 0 1> <1 0 -1> 0.003 227.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.010 165.7
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.011 310.5
MoS2 (mp-1434) <0 0 1> <1 0 -1> 0.012 227.3
WS2 (mp-224) <0 0 1> <1 0 -1> 0.012 227.3
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.012 292.4
Al (mp-134) <1 1 1> <1 0 -1> 0.015 227.3
LiGaO2 (mp-5854) <1 1 1> <0 1 1> 0.016 332.3
AlN (mp-661) <0 0 1> <1 1 1> 0.017 160.0
BN (mp-984) <0 0 1> <1 0 -1> 0.017 227.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.017 307.8
ZrO2 (mp-2858) <0 1 1> <1 0 -1> 0.017 272.7
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.018 208.9
Mg (mp-153) <1 0 1> <0 0 1> 0.019 94.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.020 299.4
SiC (mp-11714) <1 0 1> <1 0 0> 0.023 292.4
Ga2O3 (mp-886) <1 1 1> <1 0 1> 0.024 252.3
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.025 50.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.025 299.4
Au (mp-81) <1 1 0> <1 0 -1> 0.029 272.7
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.029 224.5
KTaO3 (mp-3614) <1 1 1> <1 0 -1> 0.032 227.3
Ag (mp-124) <1 1 0> <1 0 -1> 0.033 272.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.035 284.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.036 355.2
TiO2 (mp-390) <0 0 1> <1 1 -1> 0.039 230.9
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.039 299.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.040 299.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.043 208.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.043 189.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.044 118.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.044 284.1
KCl (mp-23193) <1 1 0> <1 0 0> 0.045 292.4
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.045 292.4
CdTe (mp-406) <1 0 0> <0 0 1> 0.046 355.2
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.048 265.9
LiF (mp-1138) <1 1 1> <1 0 -1> 0.050 227.3
GaN (mp-804) <1 0 1> <1 0 1> 0.051 151.4
MgO (mp-1265) <1 1 1> <1 0 0> 0.055 125.3
Mg (mp-153) <1 1 0> <1 0 0> 0.056 292.4
MgAl2O4 (mp-3536) <1 1 1> <1 0 -1> 0.057 227.3
AlN (mp-661) <1 1 0> <0 1 0> 0.057 248.4
Si (mp-149) <1 1 0> <1 1 0> 0.058 299.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.060 189.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.061 299.4
YAlO3 (mp-3792) <1 1 1> <1 0 -1> 0.064 318.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
18 6 6 0 0 0
6 65 11 0 0 0
6 11 110 0 1 0
0 0 0 13 0 0
0 0 1 0 2 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
58.5 -5.1 -2.5 0 -12 0
-5.1 16.2 -1.3 0 -1.6 0
-2.5 -1.3 9.4 0 -2.4 0
0 0 0 75.1 0 -4.5
-12 -1.6 -2.4 0 593.1 0
0 0 0 -4.5 0 200.5
Shear Modulus GV
15 GPa
Bulk Modulus KV
26 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
10.95
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Te
Final Energy/Atom
-5.1873 eV
Corrected Energy
-41.4981 eV
-41.4981 eV = -41.4981 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 71033
  • 86763
  • 86764
  • 51004

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)