material

ZrTe5

ID:

mp-605

DOI:

10.17188/1277414


Tags: Zirconium telluride (1/5)

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
NM
Formation Energy / Atom
-0.501 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
5.44 g/cm3

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

Decomposes To
Stable
Band Gap
0.078 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 85506 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC
* Topological insulator
No Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
ZnSe (mp-1190) <1 1 1> <0 1 1> 0.005 170.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.007 257.1
AlN (mp-661) <1 1 1> <0 0 1> 0.008 257.1
SiC (mp-11714) <1 1 0> <0 0 1> 0.008 321.4
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.013 257.1
GaAs (mp-2534) <1 1 1> <0 1 1> 0.013 170.6
Al (mp-134) <1 1 0> <0 1 1> 0.016 255.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.023 257.1
Al (mp-134) <1 0 0> <0 0 1> 0.024 64.3
TiO2 (mp-390) <1 1 1> <0 0 1> 0.028 321.4
ZnO (mp-2133) <1 0 1> <0 1 0> 0.032 336.5
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.033 257.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.035 64.3
Ge (mp-32) <1 1 1> <0 1 1> 0.036 170.6
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.043 128.6
NaCl (mp-22862) <1 1 1> <0 1 1> 0.053 170.6
Fe3O4 (mp-19306) <1 1 1> <0 1 1> 0.061 255.9
AlN (mp-661) <1 0 0> <0 1 0> 0.061 280.4
MgO (mp-1265) <1 1 0> <0 1 1> 0.073 255.9
CdS (mp-672) <1 0 0> <0 0 1> 0.078 257.1
CdS (mp-672) <1 1 1> <0 0 1> 0.093 257.1
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.094 192.8
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.096 224.3
Ni (mp-23) <1 0 0> <0 1 0> 0.098 280.4
LaAlO3 (mp-2920) <1 0 1> <0 1 0> 0.098 224.3
AlN (mp-661) <1 1 0> <0 0 1> 0.102 321.4
MgO (mp-1265) <1 1 1> <0 1 1> 0.106 255.9
SiC (mp-11714) <1 1 1> <0 0 1> 0.110 321.4
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.118 336.5
Mg (mp-153) <1 0 1> <0 0 1> 0.120 192.8
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.121 85.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.128 64.3
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.134 336.5
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.137 128.6
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.146 321.4
BN (mp-984) <1 0 1> <0 1 0> 0.146 224.3
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.146 280.4
InAs (mp-20305) <1 1 0> <0 0 1> 0.151 321.4
Fe2O3 (mp-24972) <1 0 0> <0 1 0> 0.162 280.4
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.162 321.4
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.166 336.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.171 257.1
LiF (mp-1138) <1 0 0> <0 1 0> 0.174 168.3
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.185 321.4
C (mp-48) <1 0 0> <0 0 1> 0.187 192.8
SiC (mp-8062) <1 1 0> <0 0 1> 0.193 321.4
TiO2 (mp-390) <1 0 0> <0 1 1> 0.194 255.9
Mg (mp-153) <1 0 0> <0 1 0> 0.199 168.3
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.200 224.3
GaN (mp-804) <1 0 0> <0 1 0> 0.201 168.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
59 1 19 0 0 0
1 4 -0 0 0 0
19 -0 69 0 0 0
0 0 0 1 0 0
0 0 0 0 29 0
0 0 0 0 0 -0
Compliance Tensor Sij (10-12Pa-1)
18.7 -5.8 -5.2 0 0 0
-5.8 271.3 2 0 0 0
-5.2 2 15.9 0 0 0
0 0 0 670.9 0 0
0 0 0 0 34.8 0
0 0 0 0 0 -3410.1
Shear Modulus GV
13 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
-2 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
-31.17
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaSr2I6 (mp-754667) 0.6152 0.030 3
BaCaI4 (mp-766348) 0.7099 0.061 3
ZrNbO4 (mp-756426) 0.7046 0.102 3
HfGeTe4 (mp-567817) 0.6958 0.000 3
SmTaO4 (mp-12931) 0.7184 0.000 3
Zr11Sb18 (mp-542044) 0.7477 0.007 2
HfTe5 (mp-1168) 0.0393 0.000 2
Si3Os2 (mp-16609) 0.7412 0.030 2
Bi2Pt (mp-1078313) 0.7294 0.026 2
Mn3Ge5 (mp-1097859) 0.7417 0.000 2
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
-4.5447 eV
Corrected Energy
-54.5368 eV
-54.5368 eV = -54.5368 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 602282
  • 653212
  • 653228
  • 85507
  • 657473
  • 85506
Submitted by
User remarks:
  • Zirconium telluride (1/5)

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)