material

HfRu

ID:

mp-2802

DOI:

10.17188/1202155


Tags: Hafnium ruthenium (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
-0.833 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
13.60 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]
CdSe (mp-2691) <1 1 0> <1 1 0> 0.000 163.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.006 163.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.027 163.7
Ag (mp-124) <1 1 0> <1 1 0> 0.031 267.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.042 163.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.043 163.7
Cu (mp-30) <1 0 0> <1 0 0> 0.045 52.6
C (mp-66) <1 1 0> <1 1 0> 0.054 163.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.066 52.6
SiC (mp-7631) <1 0 0> <1 1 0> 0.069 327.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.075 105.2
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.076 210.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.092 189.4
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.092 134.0
TiO2 (mp-390) <1 1 1> <1 0 0> 0.094 326.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.094 163.7
BN (mp-984) <1 1 1> <1 0 0> 0.103 136.8
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.104 273.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.118 189.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.118 163.7
SiC (mp-11714) <1 0 0> <1 1 0> 0.123 253.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.124 84.2
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.127 164.1
Au (mp-81) <1 1 0> <1 1 0> 0.128 267.9
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.134 163.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.156 189.4
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.160 127.6
SiC (mp-11714) <1 1 0> <1 0 0> 0.166 326.3
AlN (mp-661) <1 1 0> <1 1 0> 0.175 163.7
GaN (mp-804) <1 0 1> <1 0 0> 0.179 115.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.199 94.7
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.224 223.3
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.230 105.2
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.235 242.1
GaN (mp-804) <1 0 0> <1 0 0> 0.235 84.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.245 44.7
TeO2 (mp-2125) <1 1 0> <1 1 1> 0.246 291.7
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.264 221.0
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.272 145.8
BN (mp-984) <1 1 0> <1 0 0> 0.282 200.0
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.300 221.0
C (mp-48) <1 0 1> <1 0 0> 0.304 157.9
MgO (mp-1265) <1 1 1> <1 1 1> 0.317 127.6
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.334 305.2
Cu (mp-30) <1 1 0> <1 1 0> 0.337 163.7
CdS (mp-672) <1 0 1> <1 1 0> 0.356 163.7
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.358 327.5
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.380 126.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.388 163.7
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.399 44.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
375 107 107 0 0 0
107 375 107 0 0 0
107 107 375 0 0 0
0 0 0 78 0 0
0 0 0 0 78 0
0 0 0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.7 -0.7 0 0 0
-0.7 3.1 -0.7 0 0 0
-0.7 -0.7 3.1 0 0 0
0 0 0 12.8 0 0
0 0 0 0 12.8 0
0 0 0 0 0 12.8
Shear Modulus GV
100 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
94 GPa
Bulk Modulus KR
197 GPa
Shear Modulus GVRH
97 GPa
Bulk Modulus KVRH
197 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ru_pv Hf_pv
Final Energy/Atom
-10.4436 eV
Corrected Energy
-20.8872 eV
-20.8872 eV = -20.8872 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104268
  • 638837

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)