material

SbRu

ID:

mp-7565

DOI:

10.17188/1290535


Tags: Ruthenium(III) antimonide

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
-0.145 eV

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

Energy Above Hull / Atom
0.050 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
9.82 g/cm3

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

Decomposes To
Sb2Ru + Ru
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
Pnma [62]
Hall
-P 2ac 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-390) <0 0 1> <0 1 0> 0.003 101.2
WS2 (mp-224) <1 0 0> <1 0 0> 0.010 317.5
TiO2 (mp-390) <1 0 1> <0 0 1> 0.010 158.5
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.021 177.1
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.029 237.7
GaSe (mp-1943) <0 0 1> <0 1 0> 0.029 25.3
GaSe (mp-1943) <1 0 0> <0 1 1> 0.034 67.9
InSb (mp-20012) <1 0 0> <0 1 0> 0.036 177.1
BN (mp-984) <1 0 1> <0 0 1> 0.041 181.1
CaCO3 (mp-3953) <1 0 1> <0 1 1> 0.043 271.6
PbSe (mp-2201) <1 1 1> <0 1 0> 0.045 202.4
Te2Mo (mp-602) <1 0 0> <0 1 1> 0.050 271.6
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.051 151.8
CdTe (mp-406) <1 0 0> <0 1 0> 0.051 177.1
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.055 294.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.062 181.1
GaSb (mp-1156) <1 1 1> <0 1 0> 0.072 202.4
BN (mp-984) <0 0 1> <0 1 0> 0.074 75.9
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.086 227.7
ZrO2 (mp-2858) <0 1 1> <0 1 1> 0.089 237.7
CdSe (mp-2691) <1 1 1> <0 1 0> 0.101 202.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.102 226.4
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.104 75.9
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.106 75.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.121 249.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.124 294.3
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.124 90.6
Au (mp-81) <1 1 0> <1 0 0> 0.126 198.4
GaSe (mp-1943) <1 0 1> <0 1 0> 0.142 278.3
GaSe (mp-1943) <1 1 1> <1 1 0> 0.143 235.3
ZnO (mp-2133) <1 0 0> <1 1 0> 0.145 141.2
Te2W (mp-22693) <0 1 1> <1 1 0> 0.147 235.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.148 294.3
BN (mp-984) <1 1 0> <0 1 0> 0.148 101.2
InP (mp-20351) <1 1 0> <1 0 0> 0.149 198.4
TeO2 (mp-2125) <0 1 1> <0 1 1> 0.151 305.6
MgO (mp-1265) <1 1 0> <0 0 1> 0.158 181.1
LiNbO3 (mp-3731) <0 0 1> <0 1 1> 0.161 237.7
BaF2 (mp-1029) <1 1 1> <0 1 0> 0.165 202.4
Al (mp-134) <1 1 0> <0 1 0> 0.165 227.7
ZnO (mp-2133) <0 0 1> <0 1 0> 0.168 75.9
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.169 169.8
C (mp-66) <1 0 0> <0 1 1> 0.173 271.6
BN (mp-984) <1 0 0> <0 1 1> 0.181 135.8
Ge (mp-32) <1 1 0> <0 1 0> 0.182 328.9
AlN (mp-661) <1 1 1> <1 0 0> 0.182 198.4
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.183 227.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.185 198.4
GaSe (mp-1943) <1 1 0> <1 0 0> 0.194 119.1
GaAs (mp-2534) <1 1 0> <0 1 0> 0.197 328.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
251 109 150 0 0 0
109 184 119 0 0 0
150 119 159 0 0 0
0 0 0 55 0 0
0 0 0 0 102 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
9.2 0.3 -8.9 0 0 0
0.3 10.5 -8.2 0 0 0
-8.9 -8.2 20.8 0 0 0
0 0 0 18.1 0 0
0 0 0 0 9.8 0
0 0 0 0 0 13.9
Shear Modulus GV
60 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
143 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
147 GPa
Elastic Anisotropy
2.17
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Ru_pv Sb
Final Energy/Atom
-6.8406 eV
Corrected Energy
-54.7246 eV
-54.7246 eV = -54.7246 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 990

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)