material

Zr3Te

ID:

mp-1793

DOI:

10.17188/1192783


Tags: High pressure experimental phase Zirconium telluride (3/1)

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
-0.502 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
7.21 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
I4 [82]
Hall
I 4
Point Group
4
Crystal System
tetragonal

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]
NaCl (mp-22862) <1 0 0> <1 0 0> 0.005 64.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.006 91.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.010 64.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.010 91.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.011 183.4
Cu (mp-30) <1 0 0> <0 0 1> 0.020 130.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.030 129.7
C (mp-48) <0 0 1> <1 0 0> 0.031 259.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.035 324.2
Al (mp-134) <1 0 0> <1 0 0> 0.040 64.8
Al (mp-134) <1 1 0> <1 1 0> 0.040 91.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.050 259.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.078 324.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.086 183.4
AlN (mp-661) <1 0 1> <1 0 0> 0.111 324.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.124 64.8
Ni (mp-23) <1 1 0> <1 1 0> 0.135 275.1
Ni (mp-23) <1 0 0> <1 0 0> 0.147 324.2
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.154 275.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.171 91.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.180 130.2
BN (mp-984) <1 0 0> <1 0 0> 0.189 194.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.192 91.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.209 324.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.210 324.2
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.215 259.4
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.222 91.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.229 64.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.245 183.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.254 64.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.260 91.7
C (mp-48) <1 0 1> <1 1 0> 0.261 275.1
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.267 259.4
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.272 275.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.284 183.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.320 194.5
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.341 275.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.342 64.8
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.349 91.7
LiF (mp-1138) <1 1 0> <1 0 0> 0.350 259.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.350 91.7
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.356 91.7
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.399 275.1
GaN (mp-804) <1 1 0> <1 0 0> 0.408 324.2
GaN (mp-804) <0 0 1> <1 0 0> 0.446 324.2
C (mp-48) <1 1 1> <1 1 0> 0.480 275.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.491 130.2
Ge (mp-32) <1 0 0> <1 0 0> 0.511 64.8
Ge (mp-32) <1 1 0> <1 1 0> 0.525 91.7
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.541 275.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
176 69 69 -0 0 -0
69 154 95 -3 -0 0
69 95 154 3 -0 0
-0 -3 3 47 0 -0
0 -0 -0 0 35 -0
-0 0 0 -0 -0 35
Compliance Tensor Sij (10-12Pa-1)
7.3 -2 -2 0 0 0
-2 11.2 -6 1 0 0
-2 -6 11.2 -1 0 0
0 1 -1 21.3 0 0
0 0 0 0 28.4 0
0 0 0 0 0 28.4
Shear Modulus GV
40 GPa
Bulk Modulus KV
106 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnCuP (mp-20203) 0.4747 0.255 3
ZrVP (mp-22302) 0.5218 0.000 3
ZrNbP (mp-4500) 0.5134 0.000 3
HfVP (mp-1095442) 0.5130 0.000 3
Fe2NiP (mp-571370) 0.4031 0.001 3
Sr2LiInGe2 (mp-571617) 0.7467 0.000 4
Hf3As (mp-582067) 0.3718 0.000 2
Hf3P (mp-504812) 0.3870 0.000 2
Ta3Ge (mp-17728) 0.3168 0.014 2
Hf3Sb (mp-15964) 0.2712 0.000 2
Mn3P (mp-19884) 0.3228 0.001 2
Rb (mp-640416) 0.6767 0.032 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
-7.6986 eV
Corrected Energy
-123.1774 eV
-123.1774 eV = -123.1774 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81539
  • 81540
  • 51048
Submitted by
User remarks:
  • High pressure experimental phase
  • Zirconium telluride (3/1)

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)