material

ZrH

ID:

mp-632219

DOI:

10.17188/1279296


Tags: Zirconium deuteride (1/1) - gamma

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
-0.386 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.104 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
5.66 g/cm3

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

Decomposes To
ZrH2 + Zr
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
I4m2 [119]
Hall
I 4 2
Point Group
42m
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]
YAlO3 (mp-3792) <1 0 1> <0 0 1> -0.027 345.9
Te2W (mp-22693) <1 1 1> <0 0 1> -0.025 227.0
WS2 (mp-224) <1 1 1> <0 0 1> -0.013 237.8
Ag (mp-124) <1 0 0> <0 0 1> 0.000 86.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.000 21.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.001 118.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.004 43.2
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.007 177.3
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.012 128.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.013 186.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.014 186.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.016 256.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.017 173.0
Au (mp-81) <1 0 0> <0 0 1> 0.017 86.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.020 173.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.025 43.2
LiNbO3 (mp-3731) <1 1 0> <0 0 1> 0.025 129.7
Ni (mp-23) <1 1 0> <1 1 0> 0.029 69.9
Si (mp-149) <1 0 0> <1 1 1> 0.030 179.7
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.031 179.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.031 256.2
Ge (mp-32) <1 1 1> <0 0 1> 0.031 291.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.032 69.9
CeO2 (mp-20194) <1 0 0> <1 1 1> 0.032 179.7
SiC (mp-7631) <1 0 0> <1 0 1> 0.034 236.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.036 82.3
GaSe (mp-1943) <1 1 1> <1 0 1> 0.036 118.2
BN (mp-984) <1 0 0> <1 0 0> 0.038 115.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.039 256.2
WS2 (mp-224) <1 1 0> <1 0 0> 0.040 312.9
Ni (mp-23) <1 0 0> <1 0 0> 0.042 49.4
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.046 129.7
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.046 313.5
InP (mp-20351) <1 0 0> <0 0 1> 0.047 140.5
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.049 324.3
AlN (mp-661) <1 0 0> <1 1 0> 0.053 46.6
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.062 256.2
ZnO (mp-2133) <1 0 0> <0 0 1> 0.064 86.5
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.066 128.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.066 216.2
GaP (mp-2490) <1 0 0> <1 1 1> 0.067 179.7
SiC (mp-11714) <1 0 0> <1 1 0> 0.069 93.2
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.069 164.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.071 54.0
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.072 270.2
LaF3 (mp-905) <1 0 0> <0 0 1> 0.072 54.0
NaCl (mp-22862) <1 1 0> <0 0 1> 0.074 227.0
GaN (mp-804) <1 1 0> <1 1 1> 0.076 231.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.076 75.7
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.077 139.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
190 35 104 0 0 0
35 190 104 0 0 0
104 104 166 0 0 0
0 0 0 66 0 0
0 0 0 0 66 0
0 0 0 0 0 -10
Compliance Tensor Sij (10-12Pa-1)
8.5 2 -6.6 0 0 0
2 8.5 -6.6 0 0 0
-6.6 -6.6 14.3 0 0 0
0 0 0 15.2 0 0
0 0 0 0 15.2 0
0 0 0 0 0 -102.1
Shear Modulus GV
45 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
-330 GPa
Bulk Modulus KR
111 GPa
Shear Modulus GVRH
-143 GPa
Bulk Modulus KVRH
113 GPa
Elastic Anisotropy
-5.65
Poisson's Ratio
1.59

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Zr_sv H
Final Energy/Atom
-6.2801 eV
Corrected Energy
-12.5602 eV
-12.5602 eV = -12.5602 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43326

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)