material

Si4Rh3

ID:

mp-540791

DOI:

10.17188/1264775


Tags: Rhodium silicide (3/4)

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
-0.716 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
6.88 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
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%)

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]
CdS (mp-672) <0 0 1> <0 1 0> 0.022 138.6
GaN (mp-804) <1 1 0> <0 0 1> 0.032 321.6
Mg (mp-153) <1 0 0> <0 1 1> 0.044 217.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.046 343.0
Mg (mp-153) <0 0 1> <0 0 1> 0.049 343.0
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.049 217.6
GaN (mp-804) <1 1 1> <0 0 1> 0.049 364.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.053 343.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.053 343.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.053 343.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.065 265.6
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.078 217.6
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.106 300.1
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.125 192.9
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.135 138.6
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.140 138.6
LaF3 (mp-905) <1 1 0> <0 1 0> 0.147 277.2
CdS (mp-672) <1 1 0> <0 0 1> 0.152 150.1
C (mp-48) <1 0 1> <0 0 1> 0.158 257.2
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.162 64.3
C (mp-48) <1 0 0> <0 0 1> 0.168 171.5
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.174 257.2
Mg (mp-153) <1 1 0> <0 0 1> 0.178 321.6
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.182 217.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.184 278.7
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.192 138.6
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.196 265.6
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.200 207.9
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.215 321.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.221 107.2
InP (mp-20351) <1 1 0> <0 0 1> 0.222 150.1
LaF3 (mp-905) <0 0 1> <0 1 0> 0.228 138.6
C (mp-48) <0 0 1> <0 0 1> 0.233 171.5
Te2W (mp-22693) <0 0 1> <1 1 0> 0.250 131.1
Cu (mp-30) <1 1 0> <0 0 1> 0.258 128.6
LaF3 (mp-905) <1 0 1> <0 0 1> 0.263 214.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.272 192.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.272 192.9
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.274 343.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.275 278.7
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.293 278.7
CdS (mp-672) <1 1 1> <0 0 1> 0.299 257.2
Ag (mp-124) <1 1 1> <0 0 1> 0.314 235.8
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.353 214.4
ZnO (mp-2133) <1 0 0> <0 0 1> 0.357 192.9
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.360 235.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.364 235.8
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.380 192.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.388 214.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.391 192.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
270 108 146 0 0 0
108 335 118 0 0 0
146 118 268 0 0 0
0 0 0 81 0 0
0 0 0 0 99 0
0 0 0 0 0 104
Compliance Tensor Sij (10-12Pa-1)
5.4 -0.8 -2.6 0 0 0
-0.8 3.7 -1.2 0 0 0
-2.6 -1.2 5.7 0 0 0
0 0 0 12.3 0 0
0 0 0 0 10.1 0
0 0 0 0 0 9.6
Shear Modulus GV
90 GPa
Bulk Modulus KV
180 GPa
Shear Modulus GR
86 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
88 GPa
Bulk Modulus KVRH
180 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Rh_pv Si
Final Energy/Atom
-6.9660 eV
Corrected Energy
-195.0487 eV
-195.0487 eV = -195.0487 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24354

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)