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 ↑ ↓

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]
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

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaNiWO6 (mvc-14986) 0.7348 0.293 4
LiSmAlF6 (mp-8315) 0.6130 0.248 4
NaLa6OsI12 (mp-569905) 0.5514 0.000 4
SrLiNiF6 (mp-559663) 0.7454 0.000 4
SrLa6OsI12 (mp-567419) 0.6283 0.000 4
Na2Cl (mp-990084) 0.1181 0.102 2
NbS2 (mp-995122) 0.1593 0.039 2
TiTe2 (mp-1907) 0.1123 0.000 2
CrSe2 (mp-1009581) 0.1573 0.000 2
ZrTe2 (mp-1018107) 0.0167 0.000 2
TiNbS4 (mp-34289) 0.2288 0.020 3
Li2UBr6 (mp-675438) 0.2324 0.000 3
BiTeCl (mp-28944) 0.2246 0.000 3
Li2UBr6 (mp-531472) 0.2645 0.000 3
ZrTiTe4 (mp-8677) 0.2389 0.015 3
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
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)