material

HfOs

ID:

mp-11452

DOI:

10.17188/1187841


Tags: Hafnium osmium (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
Unknown
Formation Energy / Atom
-0.710 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
17.69 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
Pm3m [221]
Hall
-P 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]
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.003 106.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.017 95.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.026 165.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.031 135.2
TeO2 (mp-2125) <1 1 0> <1 1 1> 0.053 294.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.066 165.2
SiC (mp-7631) <1 0 0> <1 1 0> 0.073 330.4
Cu (mp-30) <1 1 0> <1 1 0> 0.083 165.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.110 165.2
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.121 275.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.137 191.2
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.152 225.3
C (mp-48) <1 0 1> <1 0 0> 0.175 159.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.180 74.3
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.191 220.7
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.192 106.2
SiC (mp-7631) <1 0 1> <1 1 0> 0.198 330.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.200 191.2
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.202 165.5
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.214 223.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.215 138.1
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.234 270.3
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.236 223.0
TiO2 (mp-390) <1 1 1> <1 0 0> 0.260 329.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.261 223.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.263 265.5
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.265 165.2
AlN (mp-661) <1 1 1> <1 0 0> 0.266 286.7
BN (mp-984) <1 1 0> <1 0 0> 0.268 201.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.274 165.2
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.275 223.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.281 165.2
Si (mp-149) <1 0 0> <1 0 0> 0.282 265.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.283 73.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.288 276.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.297 191.2
C (mp-48) <0 0 1> <1 1 0> 0.299 105.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.307 73.6
SiC (mp-7631) <1 1 0> <1 1 0> 0.311 165.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.319 165.2
TePb (mp-19717) <1 1 1> <1 1 1> 0.320 73.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.323 60.1
Cu (mp-30) <1 0 0> <1 0 0> 0.325 53.1
GaN (mp-804) <1 0 0> <1 0 0> 0.330 85.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.332 42.5
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.336 285.4
C (mp-66) <1 1 0> <1 1 0> 0.350 165.2
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.351 270.3
Al (mp-134) <1 1 1> <1 0 0> 0.353 223.0
CdS (mp-672) <1 1 1> <1 1 1> 0.362 257.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
410 139 139 0 0 0
139 410 139 0 0 0
139 139 410 0 0 0
0 0 0 106 0 0
0 0 0 0 106 0
0 0 0 0 0 106
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.7 -0.7 0 0 0
-0.7 2.9 -0.7 0 0 0
-0.7 -0.7 2.9 0 0 0
0 0 0 9.4 0 0
0 0 0 0 9.4 0
0 0 0 0 0 9.4
Shear Modulus GV
118 GPa
Bulk Modulus KV
229 GPa
Shear Modulus GR
116 GPa
Bulk Modulus KR
229 GPa
Shear Modulus GVRH
117 GPa
Bulk Modulus KVRH
229 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Os_pv
Final Energy/Atom
-11.2955 eV
Corrected Energy
-22.5910 eV
-22.5910 eV = -22.5910 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104252

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)