material

ZrTe3

ID:

mp-2089

DOI:

10.17188/1196085


Tags: High pressure experimental phase 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
-0.717 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
6.43 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb(ThSe3)2 (mp-9523) 0.6494 0.000 3
BaCaI4 (mp-753709) 0.6789 0.069 3
HfSiTe (mp-13963) 0.6355 0.000 3
K(USe3)2 (mp-12414) 0.6667 0.000 3
ZrSiTe (mp-19917) 0.6603 0.000 3
CeMnSbO (mp-542723) 0.5715 0.114 4
LaMnSbO (mp-18745) 0.5874 0.001 4
CeCdAsO (mp-10316) 0.5955 0.018 4
SmMnSbO (mp-510488) 0.5519 0.078 4
NdMnSbO (mp-18755) 0.5625 0.054 4
UTe3 (mp-8357) 0.2981 0.000 2
HfTe3 (mp-1025459) 0.1908 0.015 2
HfSe3 (mp-15622) 0.3959 0.000 2
ZrSe3 (mp-1683) 0.4262 0.000 2
UTe3 (mp-568948) 0.3037 0.000 2
Nd5Fe5As5O4F (mp-698941) 0.6744 0.160 5
Ce8Fe8As8O7F (mp-705511) 0.6844 0.113 5
SrNd7Fe8(AsO)8 (mp-705458) 0.6355 0.162 5
Sm6Fe6As6O5F (mp-697821) 0.6497 0.169 5
SrNd5Fe6(AsO)6 (mp-694989) 0.6508 0.172 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Te
Final Energy/Atom
-5.2102 eV
Corrected Energy
-41.6818 eV
-41.6818 eV = -41.6818 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 71033
  • 51004
  • 42076
  • 653232
  • 653211
  • 86763
  • 86764
Submitted by
User remarks:
  • High pressure experimental phase
  • Zirconium telluride (1/3)

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)