material

LiSn4Rh

ID:

mp-16648

DOI:

10.17188/1192089


Tags: Lithium rhodium stannide (1/1/4)

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
-0.358 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
7.50 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
Ag (mp-124) <1 0 0> <0 0 1> 0.001 224.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.024 154.4
MgAl2O4 (mp-3536) <1 1 1> <1 0 0> 0.025 231.6
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.025 154.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.026 224.7
LiF (mp-1138) <1 1 1> <1 0 0> 0.028 231.6
C (mp-66) <1 1 1> <1 0 0> 0.028 154.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.034 89.9
GaN (mp-804) <0 0 1> <1 0 0> 0.039 231.6
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.040 154.4
InP (mp-20351) <1 0 0> <1 0 1> 0.041 178.7
Si (mp-149) <1 1 1> <1 0 0> 0.043 154.4
PbS (mp-21276) <1 0 0> <1 0 1> 0.045 178.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.049 77.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.050 77.2
Al (mp-134) <1 1 0> <1 0 0> 0.054 231.6
TiO2 (mp-390) <0 0 1> <1 1 0> 0.058 218.4
Cu (mp-30) <1 0 0> <0 0 1> 0.066 224.7
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.076 231.6
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.080 231.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.080 224.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.083 231.6
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.088 154.4
AlN (mp-661) <1 0 0> <1 1 1> 0.100 236.1
Ni (mp-23) <1 0 0> <0 0 1> 0.119 224.7
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.180 218.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.197 314.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.210 224.7
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.213 224.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.221 44.9
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.231 314.6
GaP (mp-2490) <1 1 1> <1 0 0> 0.234 154.4
LiF (mp-1138) <1 1 0> <1 0 0> 0.237 231.6
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.242 224.7
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.248 314.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.256 44.9
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.258 231.6
CdTe (mp-406) <1 0 0> <0 0 1> 0.287 44.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.289 224.7
CdTe (mp-406) <1 1 0> <1 0 0> 0.298 308.8
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.302 178.7
InSb (mp-20012) <1 1 0> <1 0 0> 0.306 308.8
C (mp-66) <1 0 0> <0 0 1> 0.314 224.7
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.317 154.4
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.332 314.6
BN (mp-984) <1 1 0> <1 0 0> 0.333 308.8
Al (mp-134) <1 1 1> <1 0 0> 0.338 231.6
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.357 109.2
TePb (mp-19717) <1 1 0> <1 0 0> 0.373 308.8
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.386 268.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
136 34 28 0 0 -0
34 136 28 0 0 -0
28 28 121 0 0 -0
0 0 0 29 -0 0
0 0 0 -0 29 0
-0 -0 -0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
8.1 -1.7 -1.5 0 0 0
-1.7 8.1 -1.5 0 0 0
-1.5 -1.5 8.9 0 0 0
0 0 0 34.5 0 0
0 0 0 0 34.5 0
0 0 0 0 0 21.4
Shear Modulus GV
41 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: Li_sv Rh_pv Sn_d
Final Energy/Atom
-4.5742 eV
Corrected Energy
-54.8900 eV
-54.8900 eV = -54.8900 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 412251

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)