material

HfH2
ID:

mp-27731
DOI:

10.17188/1201923

Tags: Hafnium hydride (1/2.10) High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-0.583 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
11.47 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Mg (mp-153) <1 1 0> <1 0 1> 0.001 58.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.001 110.3
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.002 84.5
C (mp-48) <0 0 1> <1 1 0> 0.003 21.1
ZnO (mp-2133) <0 0 1> <1 1 0> 0.004 84.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.004 61.3
Fe2O3 (mp-24972) <1 1 1> <1 0 1> 0.005 251.2
Al (mp-134) <1 1 1> <1 1 0> 0.007 84.5
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.007 96.6
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.008 77.3
Ni (mp-23) <1 0 0> <0 0 1> 0.008 12.3
BaF2 (mp-1029) <1 1 1> <1 1 0> 0.008 274.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.009 110.3
C (mp-48) <1 1 1> <1 0 0> 0.011 134.4
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.014 274.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.014 170.9
Mg (mp-153) <1 0 1> <0 0 1> 0.017 208.4
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.021 146.5
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.021 154.6
Al (mp-134) <1 1 0> <1 0 0> 0.022 209.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.023 61.3
Au (mp-81) <1 1 1> <0 0 1> 0.027 269.6
Mg (mp-153) <0 0 1> <1 1 1> 0.029 122.1
Te2W (mp-22693) <0 1 1> <1 0 1> 0.029 58.0
CsI (mp-614603) <1 0 0> <0 0 1> 0.030 61.3
Ni (mp-23) <1 1 1> <1 0 0> 0.030 149.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.031 110.3
GaN (mp-804) <1 1 1> <1 1 1> 0.037 122.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.038 159.3
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.038 96.6
Mg (mp-153) <1 1 1> <1 1 1> 0.040 122.1
GaN (mp-804) <1 1 0> <1 0 1> 0.040 58.0
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.040 135.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.041 84.5
LiTaO3 (mp-3666) <1 1 0> <1 0 1> 0.043 251.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.044 110.3
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.047 159.3
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.047 96.6
C (mp-66) <1 1 1> <0 0 1> 0.047 110.3
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.048 269.6
WS2 (mp-224) <1 1 1> <1 0 0> 0.049 239.0
Te2W (mp-22693) <0 0 1> <1 0 0> 0.049 44.8
C (mp-48) <1 1 0> <1 0 0> 0.049 134.4
CdS (mp-672) <1 1 1> <0 0 1> 0.051 208.4
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.051 289.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.052 179.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.052 61.3
InP (mp-20351) <1 0 0> <1 0 0> 0.059 179.2
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.061 313.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.062 122.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
246 101 120 0 0 0
101 246 120 0 0 0
120 120 178 0 0 0
0 0 0 43 0 0
0 0 0 0 43 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
6.1 -0.7 -3.7 0 0 0
-0.7 6.1 -3.7 0 0 0
-3.7 -3.7 10.6 0 0 0
0 0 0 23.4 0 0
0 0 0 0 23.4 0
0 0 0 0 0 101.5
Shear Modulus GV
41 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
149 GPa
Elastic Anisotropy
2.78
Poisson's Ratio
0.40

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaYbF4 (mp-676247) 0.3703 0.000 3
TbPrO4 (mp-769938) 0.7367 0.093 3
TbCeO4 (mp-756106) 0.6307 0.065 3
TbCeO4 (mp-753726) 0.5073 0.073 3
LaHO (mp-28255) 0.6917 0.000 3
ZrH2 (mp-24286) 0.1739 0.000 2
TiH2 (mp-24726) 0.5092 0.000 2
ThH2 (mp-24291) 0.0485 0.000 2
NdO2 (mp-1077718) 0.0818 0.079 2
CaO2 (mp-1095665) 0.7164 0.271 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: H Hf_pv
Final Energy/Atom
-6.0608 eV
Corrected Energy
-18.1825 eV
-18.1825 eV = -18.1825 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 24721
Submitted by
User remarks:
  • Hafnium hydride (1/2.10)
  • High pressure experimental phase

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)