material

ZrH

ID:

mp-697179

DOI:

10.17188/1285129


Tags: Zirconium hydride (1/1) Zirconium deuteride (1/1)

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
-0.486 eV

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

Energy Above Hull / Atom
0.003 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
5.80 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
P42/mmc [131]
Hall
-P 4c 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.000 177.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.000 305.7
AlN (mp-661) <1 1 0> <1 0 0> 0.003 81.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.019 105.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.021 126.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.022 189.7
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.024 126.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.024 189.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.024 284.6
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 0.025 126.5
Cu (mp-30) <1 0 0> <0 0 1> 0.027 52.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.032 189.7
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.036 179.0
BN (mp-984) <0 0 1> <0 0 1> 0.036 147.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.036 52.7
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.039 155.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.039 284.6
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.040 126.6
BN (mp-984) <1 1 1> <0 0 1> 0.041 137.0
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.044 232.7
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.051 337.3
CsI (mp-614603) <1 0 0> <0 0 1> 0.052 305.7
SiC (mp-7631) <1 0 0> <1 0 1> 0.054 232.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.055 210.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.059 94.9
LaF3 (mp-905) <1 1 1> <1 1 0> 0.062 207.1
BN (mp-984) <1 1 0> <0 0 1> 0.062 200.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.063 84.3
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.069 242.4
ZnO (mp-2133) <1 1 0> <1 1 1> 0.069 151.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.070 326.8
SiC (mp-11714) <1 1 0> <1 0 0> 0.071 162.7
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.071 135.7
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.073 105.4
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.074 260.4
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.075 177.2
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.075 126.6
Ge (mp-32) <1 1 1> <0 0 1> 0.079 284.6
GaN (mp-804) <1 0 0> <0 0 1> 0.080 84.3
LiNbO3 (mp-3731) <1 1 0> <0 0 1> 0.081 126.5
MgO (mp-1265) <1 1 1> <1 0 1> 0.085 252.1
TiO2 (mp-390) <1 0 1> <1 1 1> 0.089 354.4
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.096 221.4
AlN (mp-661) <0 0 1> <1 0 1> 0.097 135.7
TiO2 (mp-390) <1 0 0> <1 0 0> 0.104 146.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.104 284.6
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.105 202.5
BN (mp-984) <1 0 1> <1 0 0> 0.108 81.4
Ni (mp-23) <1 1 0> <1 1 0> 0.108 69.0
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.111 126.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
178 60 94 0 0 0
60 178 94 0 0 0
94 94 184 0 0 0
0 0 0 45 0 0
0 0 0 0 45 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
7.8 -0.7 -3.6 0 0 0
-0.7 7.8 -3.6 0 0 0
-3.6 -3.6 9.2 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 385.4
Shear Modulus GV
38 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
13.06
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Zr_sv H
Final Energy/Atom
-6.3804 eV
Corrected Energy
-51.0430 eV
-51.0430 eV = -51.0430 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 169451
  • 654396
  • 56197

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)