material

HfOs2

ID:

mp-570960

DOI:

10.17188/1276023


Tags: Hafnium osmium (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
Non-magnetic
Formation Energy / Atom
-0.413 eV

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

Energy Above Hull / Atom
0.060 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
18.39 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
HfOs + Os
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
We have not yet calculated a detailed bandstructure for this material
  • 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]
MgO (mp-1265) <1 1 1> <0 0 1> 0.000 94.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.009 23.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.013 70.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.018 23.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.027 282.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.028 306.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.029 94.2
GaN (mp-804) <1 0 1> <1 0 0> 0.034 134.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.034 164.8
C (mp-48) <1 1 0> <1 0 0> 0.048 134.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.048 306.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.050 232.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.056 306.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.058 141.3
GaN (mp-804) <1 0 0> <1 0 0> 0.058 134.1
BN (mp-984) <0 0 1> <0 0 1> 0.061 70.6
ZnO (mp-2133) <1 1 1> <1 0 1> 0.076 252.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.086 117.7
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.087 306.1
C (mp-48) <0 0 1> <0 0 1> 0.119 164.8
C (mp-66) <1 1 0> <1 0 1> 0.145 252.6
Mg (mp-153) <1 0 0> <1 0 0> 0.160 134.1
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.167 211.9
C (mp-48) <1 1 1> <1 0 0> 0.182 134.1
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.194 252.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.207 178.8
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.216 303.2
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.226 223.5
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.227 312.9
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.229 353.2
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.234 306.1
Mg (mp-153) <0 0 1> <0 0 1> 0.236 164.8
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.242 141.3
Ni (mp-23) <1 1 0> <1 1 0> 0.246 154.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.265 259.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.278 154.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.327 312.9
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.344 282.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.363 306.1
Mg (mp-153) <1 0 1> <1 0 0> 0.386 134.1
Ag (mp-124) <1 1 0> <1 0 0> 0.424 268.2
BN (mp-984) <1 1 1> <1 0 0> 0.438 134.1
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.439 303.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.441 164.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.444 164.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.461 211.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.476 282.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.486 282.6
BN (mp-984) <1 1 0> <1 0 0> 0.488 134.1
MgO (mp-1265) <1 1 0> <1 0 0> 0.503 312.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
427 206 201 0 0 0
206 427 201 0 0 0
201 201 397 0 0 0
0 0 0 70 0 0
0 0 0 0 70 0
0 0 0 0 0 111
Compliance Tensor Sij (10-12Pa-1)
3.4 -1.1 -1.2 0 0 0
-1.1 3.4 -1.2 0 0 0
-1.2 -1.2 3.7 0 0 0
0 0 0 14.2 0 0
0 0 0 0 14.2 0
0 0 0 0 0 9
Shear Modulus GV
93 GPa
Bulk Modulus KV
274 GPa
Shear Modulus GR
89 GPa
Bulk Modulus KR
274 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
274 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Os_pv
Final Energy/Atom
-11.2091 eV
Corrected Energy
-134.5094 eV
-134.5094 eV = -134.5094 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150513

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)