material

ZrOs2

ID:

mp-570684

DOI:

10.17188/1275854


Tags: Osmium zirconium (2/1)

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
-0.392 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
15.30 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
BN (mp-984) <0 0 1> <0 0 1> 0.003 71.2
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.013 308.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.019 284.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.027 23.7
Mg (mp-153) <0 0 1> <0 0 1> 0.033 166.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.034 71.2
Ni (mp-23) <1 1 0> <1 1 0> 0.060 156.5
GaN (mp-804) <1 0 0> <1 0 0> 0.073 135.5
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.076 142.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.100 94.9
BN (mp-984) <1 1 1> <1 0 0> 0.118 135.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.128 166.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.130 166.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.143 180.7
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.148 316.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.153 23.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.153 284.6
C (mp-48) <1 1 1> <1 0 0> 0.166 135.5
ZnO (mp-2133) <1 1 1> <1 0 1> 0.172 255.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.173 118.6
C (mp-66) <1 1 1> <0 0 1> 0.191 284.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.193 135.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.215 308.4
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.216 94.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.230 166.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.265 308.4
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.266 308.4
C (mp-66) <1 1 0> <1 0 1> 0.273 255.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.283 308.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.312 166.0
GaN (mp-804) <1 0 1> <1 0 0> 0.342 135.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.363 316.2
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.365 213.5
ZnO (mp-2133) <1 1 0> <1 0 0> 0.367 90.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.373 234.7
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.376 355.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.396 284.6
C (mp-48) <1 1 0> <1 0 0> 0.400 135.5
C (mp-48) <0 0 1> <0 0 1> 0.408 166.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.413 225.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.435 47.4
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.439 156.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.466 225.9
Mg (mp-153) <1 0 0> <1 0 0> 0.479 135.5
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.497 355.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.537 156.5
Mg (mp-153) <1 1 0> <0 0 1> 0.545 142.3
Te2W (mp-22693) <0 1 0> <1 0 0> 0.554 271.1
BN (mp-984) <1 1 0> <1 0 0> 0.567 135.5
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.615 306.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
417 201 189 0 0 0
201 417 189 0 0 0
189 189 394 0 0 0
0 0 0 76 0 0
0 0 0 0 76 0
0 0 0 0 0 108
Compliance Tensor Sij (10-12Pa-1)
3.5 -1.2 -1.1 0 0 0
-1.2 3.5 -1.1 0 0 0
-1.1 -1.1 3.6 0 0 0
0 0 0 13.1 0 0
0 0 0 0 13.1 0
0 0 0 0 0 9.3
Shear Modulus GV
95 GPa
Bulk Modulus KV
265 GPa
Shear Modulus GR
93 GPa
Bulk Modulus KR
265 GPa
Shear Modulus GVRH
94 GPa
Bulk Modulus KVRH
265 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Os_pv
Final Energy/Atom
-10.7198 eV
Corrected Energy
-128.6372 eV
-128.6372 eV = -128.6372 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 647879

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)