material

ZrH2

ID:

mp-24286

DOI:

10.17188/1200012


Tags: Zirconium deuteride (1/2) - tetragonal Zirconium deuteride (2.1/3.9) Zirconium deuteride (1/2) Zirconium hydride (1/2) Zirconium deuteride (1/2) - epsilon

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
-0.653 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
5.54 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 ↑ ↓

  • 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]
MgO (mp-1265) <1 0 0> <0 0 1> 0.000 163.1
ZnO (mp-2133) <1 1 0> <1 0 1> 0.001 60.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.004 163.1
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.009 312.2
WS2 (mp-224) <1 0 0> <0 0 1> 0.016 225.8
Mg (mp-153) <0 0 1> <1 0 0> 0.018 78.9
AlN (mp-661) <1 0 1> <1 0 1> 0.019 161.2
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.020 102.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.021 87.8
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.022 75.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.022 112.9
Al (mp-134) <1 1 1> <1 0 0> 0.025 141.9
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.025 252.3
TePb (mp-19717) <1 1 0> <1 1 1> 0.025 307.1
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.026 282.1
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.026 181.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.026 62.7
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.028 181.4
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.028 181.4
GaSe (mp-1943) <1 1 0> <1 0 0> 0.028 236.6
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.030 111.5
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.032 126.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.033 78.9
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.033 110.4
GaSe (mp-1943) <1 0 0> <1 0 1> 0.033 201.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.033 78.9
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.036 110.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.038 112.9
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.038 173.5
WSe2 (mp-1821) <1 1 1> <1 0 1> 0.042 262.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.043 62.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.044 281.5
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.046 141.9
Au (mp-81) <1 1 1> <0 0 1> 0.048 150.5
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.049 141.1
Ag (mp-124) <1 1 1> <0 0 1> 0.052 150.5
ZnO (mp-2133) <1 0 1> <1 1 0> 0.053 178.4
Cu (mp-30) <1 1 1> <0 0 1> 0.054 112.9
Ni (mp-23) <1 1 0> <0 0 1> 0.056 87.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.057 263.4
YVO4 (mp-19133) <1 1 1> <0 0 1> 0.057 250.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.060 62.7
Ga2O3 (mp-886) <1 1 -1> <1 1 0> 0.060 245.3
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.061 110.4
CdTe (mp-406) <1 1 0> <1 1 1> 0.061 307.1
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.065 161.2
C (mp-48) <1 0 0> <1 1 1> 0.070 76.8
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.070 181.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.073 111.5
InSb (mp-20012) <1 1 0> <1 1 1> 0.074 307.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
221 87 109 -0 0 0
87 221 109 0 0 0
109 109 138 0 0 0
-0 0 0 33 0 0
0 0 0 0 33 -0
0 0 0 0 -0 11
Compliance Tensor Sij (10-12Pa-1)
7.5 0 -5.9 0 0 0
0 7.5 -5.9 0 0 0
-5.9 -5.9 16.6 0 0 0
0 0 0 30.3 0 0
0 0 0 0 30.3 0
0 0 0 0 0 92.3
Shear Modulus GV
34 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
127 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
130 GPa
Elastic Anisotropy
2.13
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: H Zr_sv
Final Energy/Atom
-5.6620 eV
Corrected Energy
-16.9861 eV
-16.9861 eV = -16.9861 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 181664
  • 638555
  • 659813
  • 656539
  • 56199
  • 24624
  • 169457
  • 90164
  • 638551
  • 604280
  • 638554
  • 108539
  • 181662
  • 181663
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User remarks:
  • origin unknown

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)