material

ZrTe
ID:

mp-1539
DOI:

10.17188/1191151

Tags: Zirconium telluride (1/1) High pressure experimental phase

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
-0.900 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
7.46 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

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]
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.000 87.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 37.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.005 87.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.006 74.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.010 237.5
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.029 162.9
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.047 193.8
BN (mp-984) <1 1 1> <1 1 0> 0.051 102.6
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.054 271.4
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.056 252.0
InAs (mp-20305) <1 1 0> <1 0 1> 0.057 271.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.065 12.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.069 87.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.072 237.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.074 133.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.077 87.5
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.078 222.2
C (mp-66) <1 1 0> <1 1 1> 0.081 199.8
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.086 251.8
SiC (mp-11714) <1 1 0> <1 0 1> 0.089 271.4
SiC (mp-7631) <1 0 0> <1 0 0> 0.091 237.0
C (mp-66) <1 1 1> <0 0 1> 0.095 87.5
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.097 222.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.099 162.5
CdSe (mp-2691) <1 1 0> <1 0 1> 0.107 271.4
Ge (mp-32) <1 1 0> <0 0 1> 0.109 187.5
GaAs (mp-2534) <1 1 0> <0 0 1> 0.109 187.5
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.113 153.9
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.123 187.5
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.124 174.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.125 251.8
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.128 155.1
LiF (mp-1138) <1 1 0> <0 0 1> 0.134 187.5
TePb (mp-19717) <1 0 0> <1 1 0> 0.136 128.3
AlN (mp-661) <1 1 0> <1 0 0> 0.136 192.6
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.138 205.2
GaSb (mp-1156) <1 1 0> <1 0 1> 0.140 271.4
Mg (mp-153) <0 0 1> <0 0 1> 0.143 112.5
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.146 296.2
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.148 174.4
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.159 199.8
InAs (mp-20305) <1 1 1> <1 1 1> 0.162 199.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.168 200.0
BN (mp-984) <1 1 0> <0 0 1> 0.173 100.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.175 340.7
C (mp-48) <0 0 1> <0 0 1> 0.181 37.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.184 251.8
PbSe (mp-2201) <1 1 0> <1 0 1> 0.191 271.4
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.191 187.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.192 222.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
129 56 76 0 0 -0
56 129 76 0 0 -0
76 76 185 0 0 -0
0 0 0 99 -0 0
0 0 0 -0 99 0
-0 -0 -0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
11 -2.8 -3.4 0 0 0
-2.8 11 -3.4 0 0 0
-3.4 -3.4 8.2 0 0 0
0 0 0 10.1 0 0
0 0 0 0 10.1 0
0 0 0 0 0 27.5
Shear Modulus GV
62 GPa
Bulk Modulus KV
96 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
90 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
93 GPa
Elastic Anisotropy
1.34
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaNbSe2 (mp-7939) 0.6604 0.000 3
NaNbS2 (mp-7937) 0.6825 0.000 3
LiNbSe2 (mp-1025496) 0.6612 0.000 3
Ca3SiBr2 (mp-567974) 0.6443 0.254 3
FeWN2 (mp-29076) 0.6869 0.000 3
WN (mp-991) 0.0807 0.130 2
TcN (mp-998900) 0.0203 0.330 2
TcB (mp-1002188) 0.0194 0.103 2
TaS (mp-10628) 0.0575 0.211 2
NbS (mp-2243) 0.1342 0.083 2
Xe (mp-979286) 0.7378 0.006 1
N2 (mp-1061298) 0.3218 0.000 1
Li (mp-604313) 0.6815 0.275 1
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
-6.7448 eV
Corrected Energy
-13.4896 eV
-13.4896 eV = -13.4896 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 653218
  • 410867
  • 657484
  • 653209
Submitted by
User remarks:
  • Zirconium telluride (1/1)
  • High pressure experimental phase

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)