material

Sb2Ru

ID:

mp-20928

DOI:

10.17188/1196120


Tags: Ruthenium(VI) antimonide Ruthenium antimonide (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
-0.259 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
8.72 g/cm3

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

Decomposes To
Stable
Band Gap
0.008 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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
Crystal System
orthorhombic

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]
PbS (mp-21276) <1 0 0> <1 0 1> 0.022 180.4
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.029 136.1
AlN (mp-661) <0 0 1> <0 1 0> 0.031 152.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.032 284.8
GaP (mp-2490) <1 1 1> <0 1 0> 0.042 261.4
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.043 250.4
TiO2 (mp-390) <1 1 0> <0 1 0> 0.045 261.4
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.060 225.5
Al2O3 (mp-1143) <1 0 1> <0 1 1> 0.065 262.8
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.074 87.6
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.075 261.4
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.077 146.0
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.081 203.4
KP(HO2)2 (mp-23959) <1 0 0> <1 1 0> 0.105 230.8
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.107 239.6
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.108 116.8
KCl (mp-23193) <1 1 0> <0 1 1> 0.109 58.4
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.112 239.6
Si (mp-149) <1 1 1> <0 1 0> 0.126 261.4
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.135 261.4
LiNbO3 (mp-3731) <1 1 1> <0 1 1> 0.144 262.8
MgO (mp-1265) <1 1 0> <0 0 1> 0.159 77.8
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.168 283.2
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.180 283.2
C (mp-48) <1 0 1> <0 1 0> 0.180 239.6
BN (mp-984) <1 0 1> <0 1 0> 0.188 239.6
Ni (mp-23) <1 0 0> <0 1 0> 0.189 196.1
ZnO (mp-2133) <1 1 1> <1 1 1> 0.196 250.4
LaF3 (mp-905) <1 0 0> <1 0 1> 0.209 270.6
WS2 (mp-224) <1 0 0> <0 0 1> 0.209 136.1
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.225 136.1
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.225 155.5
Mg (mp-153) <1 0 1> <0 1 0> 0.233 152.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.236 233.3
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.244 323.1
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.259 45.1
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.259 283.2
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.276 174.3
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.278 233.3
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.285 348.6
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.287 175.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.292 175.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 1 0> 0.296 230.8
PbS (mp-21276) <1 1 0> <0 0 1> 0.299 155.5
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.300 87.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.305 330.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.310 330.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.317 252.8
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.322 311.1
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.339 261.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
223 82 70 0 0 0
82 273 31 0 0 0
70 31 193 0 0 0
0 0 0 43 0 0
0 0 0 0 87 0
0 0 0 0 0 110
Compliance Tensor Sij (10-12Pa-1)
5.6 -1.5 -1.8 0 0 0
-1.5 4.1 -0.1 0 0 0
-1.8 -0.1 5.8 0 0 0
0 0 0 23.1 0 0
0 0 0 0 11.5 0
0 0 0 0 0 9.1
Shear Modulus GV
82 GPa
Bulk Modulus KV
117 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
116 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
45
U Values
--
Pseudopotentials
VASP PAW: Ru_pv Sb
Final Energy/Atom
-6.0979 eV
Corrected Energy
-36.5872 eV
-36.5872 eV = -36.5872 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42608
  • 43652
  • 42739
  • 996

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)