material

VSnRh2

ID:

mp-669918

DOI:

10.17188/1281733


Tags: Rhodium tin vanadium (2/1/1)

Material Details

Final Magnetic Moment
1.311 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.426 eV

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

Energy Above Hull / Atom
0.007 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
10.01 g/cm3

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

Decomposes To
VRh + SnRh
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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]
GaP (mp-2490) <1 0 0> <0 0 1> 0.000 151.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.003 134.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.012 151.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.015 336.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.030 242.8
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.052 303.2
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.057 173.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.058 320.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.065 151.6
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.070 168.5
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.070 168.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.075 128.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.082 303.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.083 151.6
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.083 67.4
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.096 151.6
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.097 277.7
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.100 277.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.101 16.8
Mg (mp-153) <1 1 1> <0 0 1> 0.106 269.5
C (mp-48) <1 0 0> <1 1 0> 0.117 171.7
SiC (mp-11714) <1 0 0> <0 0 1> 0.133 252.7
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.138 128.8
GaTe (mp-542812) <0 0 1> <0 0 1> 0.138 151.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.143 151.6
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.146 168.5
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.170 257.6
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.176 151.6
C (mp-66) <1 1 1> <1 0 1> 0.183 312.4
Si (mp-149) <1 0 0> <0 0 1> 0.183 151.6
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.186 235.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.196 151.6
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.197 121.4
C (mp-48) <0 0 1> <1 0 1> 0.198 104.1
Ge (mp-32) <1 0 0> <0 0 1> 0.199 33.7
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.200 312.4
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.208 214.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.217 134.8
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.220 214.6
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.225 273.2
InP (mp-20351) <1 1 1> <1 0 1> 0.232 243.0
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.233 242.8
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.240 219.0
Al (mp-134) <1 1 0> <1 0 1> 0.247 69.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.250 212.5
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.269 69.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.289 185.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.291 185.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.297 273.2
CdS (mp-672) <1 1 0> <1 0 0> 0.302 151.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
248 154 151 0 0 0
154 248 151 0 0 0
151 151 294 0 0 0
0 0 0 86 0 0
0 0 0 0 86 0
0 0 0 0 0 114
Compliance Tensor Sij (10-12Pa-1)
7.4 -3.3 -2.1 0 0 0
-3.3 7.4 -2.1 0 0 0
-2.1 -2.1 5.6 0 0 0
0 0 0 11.6 0 0
0 0 0 0 11.6 0
0 0 0 0 0 8.8
Shear Modulus GV
79 GPa
Bulk Modulus KV
189 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
188 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
189 GPa
Elastic Anisotropy
0.49
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GaCuPt2 (mp-644280) 0.1237 0.000 3
FeCuPt2 (mp-3702) 0.0424 0.022 3
CrSnRh2 (mp-1018066) 0.1204 0.000 3
AlCuPt2 (mp-12550) 0.1965 0.000 3
LiTlPd2 (mp-12716) 0.0268 0.000 3
Cr8Ni50Mo15W2 (mp-767372) 0.5795 0.028 4
CrFeCoNi (mp-1012640) 0.5437 0.057 4
CrFeCoNi (mp-1096923) 0.5771 0.129 4
Rb3Ga (mp-975015) 0.0175 0.288 2
Rb3Nb (mp-974869) 0.0149 1.215 2
MnAl (mp-771) 0.0207 0.000 2
MgCd (mp-1039124) 0.0208 0.012 2
CuAu (mp-522) 0.0330 0.000 2
Hg (mp-975272) 0.4763 0.000 1
K (mp-972981) 0.4058 0.013 1
Hg (mp-569360) 0.4001 0.002 1
Eu (mp-1057315) 0.4331 0.000 1
Pr (mp-1009594) 0.4823 0.035 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: V_pv Sn_d Rh_pv
Final Energy/Atom
-7.3712 eV
Corrected Energy
-117.9389 eV
-117.9389 eV = -117.9389 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105934
Submitted by
User remarks:
  • Rhodium tin vanadium (2/1/1)

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)