material

ZrH
ID:

mp-632219
DOI:

10.17188/1279296

Tags: Zirconium deuteride (1/1) - gamma

Material Details

Final Magnetic Moment
0.004 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.393 eV

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

Energy Above Hull / Atom
0.096 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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlGaN2 (mp-1008556) 0.1630 0.016 3
B2AsP (mp-1008528) 0.1553 0.068 3
CrCdTe2 (mp-1018083) 0.1713 0.184 3
BC2N (mp-629458) 0.1685 0.537 3
BC2N (mp-30148) 0.1619 0.542 3
MnAg2GeTe4 (mp-1025568) 0.1541 0.000 4
ZnAg2SnSe4 (mp-1093995) 0.1688 0.010 4
ZnCu2GeS4 (mp-6408) 0.1741 0.000 4
ZnCu2GeSe4 (mp-10824) 0.1666 0.004 4
ZnCu2GeTe4 (mp-12854) 0.1532 0.005 4
BeP2 (mp-27148) 0.1665 0.000 2
LiN (mp-1059612) 0.1594 1.430 2
ZnTe (mp-571195) 0.1726 0.004 2
GaP (mp-1018275) 0.1756 0.133 2
SiGe (mp-1096549) 0.1718 0.066 2
Si (mp-149) 0.2047 0.000 1
Sn (mp-117) 0.2047 0.000 1
C (mp-66) 0.2047 0.136 1
Ge (mp-32) 0.2047 0.000 1
Se (mp-12771) 0.2047 0.514 1
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: Zr_sv H
Final Energy/Atom
-6.2868 eV
Corrected Energy
-12.7525 eV
Uncorrected energy = -12.5735 eV Composition-based energy adjustment (-0.179 eV/atom x 1.0 atoms) = -0.1790 eV Corrected energy = -12.7525 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 43326
Submitted by
User remarks:
  • Zirconium deuteride (1/1) - gamma

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)