material

Hf(Te2Cl3)2

ID:

mp-29419

DOI:

10.17188/1203792

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

Tags: Cyclo-tetratellurium hexachlorohafnate(IV)

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
-1.296 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
3.83 g/cm3

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

Decomposes To
Stable
Band Gap
1.263 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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]
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.003 52.6
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.003 332.0
Al (mp-134) <1 1 0> <0 1 0> 0.004 276.7
C (mp-66) <1 1 0> <1 0 1> 0.004 270.3
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.004 276.7
CdWO4 (mp-19387) <0 1 0> <1 -1 1> 0.005 294.0
MgO (mp-1265) <1 1 1> <0 1 -1> 0.006 251.6
GaN (mp-804) <1 1 0> <1 -1 1> 0.006 294.0
C (mp-48) <0 0 1> <1 1 1> 0.006 300.8
CdS (mp-672) <0 0 1> <1 -1 1> 0.006 294.0
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.007 270.3
CdS (mp-672) <1 1 0> <0 1 -1> 0.007 251.6
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.008 221.0
TiO2 (mp-390) <1 0 1> <0 1 0> 0.009 276.7
Ni (mp-23) <1 1 0> <0 1 0> 0.010 276.7
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.010 202.7
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.011 279.9
AlN (mp-661) <1 0 0> <1 -1 0> 0.012 250.3
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.012 332.0
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.012 75.2
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.013 276.7
Te2Mo (mp-602) <1 0 0> <0 1 1> 0.013 272.0
CdTe (mp-406) <1 1 1> <1 1 1> 0.014 75.2
Mg (mp-153) <1 1 0> <0 1 1> 0.014 204.0
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.015 272.0
GaN (mp-804) <0 0 1> <0 1 0> 0.016 332.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.016 221.0
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.016 272.0
MgO (mp-1265) <1 1 0> <0 1 1> 0.017 204.0
InSb (mp-20012) <1 1 1> <1 1 1> 0.017 75.2
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.017 335.8
SiC (mp-8062) <1 1 1> <1 1 1> 0.017 300.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.020 221.0
WSe2 (mp-1821) <0 0 1> <1 -1 0> 0.020 250.3
MoSe2 (mp-1634) <0 0 1> <1 -1 0> 0.020 250.3
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.020 279.9
TePb (mp-19717) <1 1 1> <1 1 1> 0.020 75.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.022 75.2
AlN (mp-661) <1 0 1> <0 0 1> 0.022 52.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.023 300.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.023 75.2
TiO2 (mp-390) <0 0 1> <1 0 1> 0.024 202.7
GaTe (mp-542812) <1 0 1> <1 1 0> 0.025 294.7
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.025 279.9
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.026 272.0
Al (mp-134) <1 0 0> <1 -1 1> 0.027 98.0
Ni (mp-23) <1 0 0> <1 0 0> 0.027 279.9
Au (mp-81) <1 1 0> <1 0 0> 0.027 223.9
TePb (mp-19717) <1 1 0> <1 1 1> 0.027 300.8
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.028 221.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
11 10 8 1 1 5
10 13 10 -2 -1 7
8 10 12 -1 -0 5
1 -2 -1 3 2 -1
1 -1 -0 2 2 -1
5 7 5 -1 -1 7
Compliance Tensor Sij (10-12Pa-1)
1015.1 -878.6 129 -95 -1199.5 -187.1
-878.6 1049.9 -269.7 151.5 1058.7 -2.4
129 -269.7 227.4 -22.2 -237.1 -37.4
-95 151.5 -22.2 820.2 -680.8 -60.9
-1199.5 1058.7 -237.1 -680.8 2906.4 399.8
-187.1 -2.4 -37.4 -60.9 399.8 375.5
Shear Modulus GV
3 GPa
Bulk Modulus KV
10 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
21.45
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Cl Te Hf_pv
Final Energy/Atom
-4.0275 eV
Corrected Energy
-44.3027 eV
-44.3027 eV = -44.3027 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 401589

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)