material

ZrTe5

ID:

mp-605

DOI:

10.17188/1277414

Warnings: [?]
  1. Large change in b lattice parameter during relaxation.

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
Unknown
Formation Energy / Atom
-0.505 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
0.044 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

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%)

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
-5.8 271.2 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Te
Final Energy/Atom
-4.5480 eV
Corrected Energy
-54.5763 eV
-54.5763 eV = -54.5763 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 85506
  • 85507
  • 602282

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)