material

HfTe2

ID:

mp-32887

DOI:

10.17188/1206429

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Hafnium telluride

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
-0.828 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
7.63 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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%)

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]
C (mp-48) <0 0 1> <0 0 1> 0.000 163.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.004 177.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.007 163.3
SiC (mp-8062) <1 1 0> <1 1 1> 0.012 297.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.012 122.5
MgO (mp-1265) <1 0 0> <1 1 0> 0.013 237.9
Cu (mp-30) <1 0 0> <1 1 0> 0.014 237.9
TiO2 (mp-390) <0 0 1> <1 1 0> 0.014 190.3
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.015 108.9
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.021 247.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.024 95.3
CdS (mp-672) <1 0 0> <1 1 0> 0.025 142.8
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.026 285.5
InAs (mp-20305) <1 0 0> <1 1 0> 0.026 190.3
Cu (mp-30) <1 1 0> <1 1 1> 0.030 148.5
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.030 190.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.033 217.8
C (mp-48) <1 0 0> <1 0 1> 0.035 153.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.038 272.2
GaSe (mp-1943) <1 0 0> <1 0 1> 0.043 276.0
SiC (mp-8062) <1 0 0> <1 1 0> 0.044 95.2
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.048 247.5
BN (mp-984) <1 0 0> <1 0 1> 0.049 214.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.050 95.3
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.050 217.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.051 192.3
AlN (mp-661) <1 0 1> <1 0 0> 0.054 247.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.054 285.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.056 217.8
Mg (mp-153) <1 0 0> <1 0 1> 0.063 245.3
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.063 137.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.067 95.3
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.067 326.7
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.068 285.5
AlN (mp-661) <0 0 1> <0 0 1> 0.069 163.3
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.071 142.8
Au (mp-81) <1 0 0> <1 0 1> 0.077 276.0
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.080 346.5
CdSe (mp-2691) <1 0 0> <1 1 0> 0.085 190.3
Mg (mp-153) <1 1 1> <1 1 0> 0.085 237.9
Mg (mp-153) <1 1 0> <0 0 1> 0.089 285.9
BN (mp-984) <1 0 1> <1 1 1> 0.091 99.0
Ag (mp-124) <1 0 0> <1 0 1> 0.092 276.0
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.094 346.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.096 95.3
ZnO (mp-2133) <1 1 0> <1 0 0> 0.096 247.3
Al (mp-134) <1 1 1> <0 0 1> 0.098 258.6
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.098 285.9
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.100 276.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.100 177.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
62 9 2 -2 -0 0
9 62 2 2 0 0
2 2 14 0 0 0
-2 2 0 5 0 0
-0 0 0 0 5 -2
0 0 0 0 -2 27
Compliance Tensor Sij (10-12Pa-1)
16.8 -2.6 -2.1 8 0 0
-2.6 16.8 -2.1 -8 0 0
-2.1 -2.1 71.8 0 0 0
8 -8 0 226.4 0 0
0 0 0 0 226.4 16
0 0 0 0 16 38.7
Shear Modulus GV
15 GPa
Bulk Modulus KV
18 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
5.62
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
65
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Te
Final Energy/Atom
-6.2408 eV
Corrected Energy
-18.7224 eV
-18.7224 eV = -18.7224 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 603713
  • 638964
  • 638959
User remarks:
  • ordering of disordered crystal

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)