material

ZrH2

ID:

mp-24155

DOI:

10.17188/1199947


Tags: Zirconium deuteride (1/2) - delta Zirconium deuteride (1/2) - cubic Zirconium hydride (1/2)

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
-0.645 eV

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

Energy Above Hull / Atom
0.008 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
ZrH2
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
Ni (mp-23) <1 1 0> <1 0 0> -0.649 69.7
MgF2 (mp-1249) <1 0 0> <1 0 0> -0.534 116.1
Ni (mp-23) <1 0 0> <1 1 0> -0.531 98.5
C (mp-48) <1 0 0> <1 0 0> -0.509 116.1
MgF2 (mp-1249) <1 1 0> <1 1 0> -0.441 164.2
ZnO (mp-2133) <1 0 0> <1 1 0> -0.376 262.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> -0.301 164.2
TeO2 (mp-2125) <1 0 0> <1 1 1> -0.283 281.5
Te2Mo (mp-602) <0 0 1> <1 0 0> -0.256 232.2
KTaO3 (mp-3614) <1 1 1> <1 0 0> -0.245 139.3
Mg (mp-153) <1 1 0> <1 0 0> -0.231 116.1
LiNbO3 (mp-3731) <1 0 0> <1 1 0> -0.216 295.5
Al (mp-134) <1 1 1> <1 0 0> -0.214 139.3
InSb (mp-20012) <1 1 1> <1 0 0> -0.201 232.2
CdTe (mp-406) <1 1 1> <1 0 0> -0.188 232.2
WSe2 (mp-1821) <1 0 0> <1 1 1> -0.184 201.1
SiC (mp-7631) <0 0 1> <1 0 0> -0.183 209.0
SiC (mp-11714) <0 0 1> <1 0 0> -0.180 209.0
SiC (mp-11714) <1 1 0> <1 1 0> -0.178 164.2
SiC (mp-11714) <1 0 1> <1 0 0> -0.147 162.5
LiAlO2 (mp-3427) <1 0 1> <1 0 0> -0.139 348.3
BN (mp-984) <1 0 1> <1 1 0> -0.137 262.7
AlN (mp-661) <1 0 0> <1 1 0> -0.136 295.5
MgAl2O4 (mp-3536) <1 0 0> <1 1 1> -0.132 201.1
LiF (mp-1138) <1 0 0> <1 1 1> -0.129 201.1
Ge (mp-32) <1 0 0> <1 1 1> -0.109 201.1
Ga2O3 (mp-886) <1 1 1> <1 0 0> -0.108 255.4
MoSe2 (mp-1634) <1 0 1> <1 0 0> -0.104 209.0
Te2W (mp-22693) <0 1 1> <1 0 0> -0.087 116.1
TiO2 (mp-390) <1 0 0> <1 0 0> -0.084 185.7
LiAlO2 (mp-3427) <1 1 0> <1 1 0> -0.076 328.3
GaAs (mp-2534) <1 0 0> <1 1 1> -0.074 201.1
TiO2 (mp-390) <1 1 0> <1 1 0> -0.062 262.7
YVO4 (mp-19133) <1 0 0> <1 1 0> -0.059 229.8
CdS (mp-672) <1 1 1> <1 0 0> -0.057 209.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> -0.057 348.3
Mg (mp-153) <0 0 1> <1 1 0> -0.057 131.3
DyScO3 (mp-31120) <0 1 0> <1 0 0> -0.054 348.3
TbScO3 (mp-31119) <0 1 0> <1 0 0> -0.053 348.3
ZnSe (mp-1190) <1 0 0> <1 1 1> -0.045 201.1
WSe2 (mp-1821) <0 0 1> <1 0 0> -0.042 116.1
ZrO2 (mp-2858) <1 1 1> <1 0 0> -0.042 301.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> -0.042 116.1
GdScO3 (mp-5690) <1 0 0> <1 1 1> -0.042 281.5
Mg (mp-153) <1 0 0> <1 0 0> -0.042 185.7
ZrO2 (mp-2858) <1 1 0> <1 0 0> -0.038 278.6
MoS2 (mp-1434) <0 0 1> <1 1 0> -0.035 131.3
WS2 (mp-224) <0 0 1> <1 1 0> -0.035 131.3
BN (mp-984) <0 0 1> <1 0 0> -0.030 116.1
BaTiO3 (mp-5986) <1 0 1> <1 1 1> -0.019 281.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
47 176 176 0 0 0
176 47 176 0 0 0
176 176 47 0 0 0
0 0 0 -15 0 0
0 0 0 0 -15 0
0 0 0 0 0 -15
Compliance Tensor Sij (10-12Pa-1)
-4.3 3.4 3.4 0 0 0
3.4 -4.3 3.4 0 0 0
3.4 3.4 -4.3 0 0 0
0 0 0 -65.2 0 0
0 0 0 0 -65.2 0
0 0 0 0 0 -65.2
Shear Modulus GV
-35 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
-22 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
-29 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
2.93
Poisson's Ratio
0.62

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: H Zr_sv
Final Energy/Atom
-5.6544 eV
Corrected Energy
-16.9633 eV
-16.9633 eV = -16.9633 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 181665
  • 181666
  • 164605
  • 56198
  • 43327
Submitted by
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)