material

Ti3SnH

ID:

mp-644483

DOI:

10.17188/1280452


Tags: Titanium tin deuteride (3/1/1)

Material Details

Final Magnetic Moment
0.078 μB

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

Magnetic Ordering
NM
Formation Energy / Atom
-0.431 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
6.00 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
SiC (mp-7631) <0 0 1> <1 0 0> -0.002 174.5
SiC (mp-11714) <0 0 1> <1 0 0> -0.001 174.5
Cu (mp-30) <1 1 0> <1 1 0> 0.000 74.0
Cu (mp-30) <1 1 1> <1 1 1> 0.000 90.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.003 226.9
Au (mp-81) <1 0 0> <1 0 0> 0.005 17.5
Au (mp-81) <1 1 0> <1 1 0> 0.006 24.7
Au (mp-81) <1 1 1> <1 1 1> 0.006 30.2
CdS (mp-672) <0 0 1> <1 0 0> 0.007 122.2
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.007 122.2
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.010 211.6
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.010 261.8
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.011 157.1
GaTe (mp-542812) <1 0 1> <1 1 0> 0.012 98.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.013 211.6
PbS (mp-21276) <1 1 1> <1 0 0> 0.016 314.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.016 157.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.019 222.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.029 87.3
Te2W (mp-22693) <1 1 0> <1 1 0> 0.030 222.1
C (mp-48) <0 0 1> <1 0 0> 0.030 52.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.032 87.3
GaP (mp-2490) <1 1 1> <1 1 1> 0.037 211.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.037 87.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.037 120.9
Ag (mp-124) <1 0 0> <1 0 0> 0.038 17.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.038 120.9
BN (mp-984) <0 0 1> <1 1 1> 0.040 211.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.041 87.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.041 314.1
Ag (mp-124) <1 1 0> <1 1 0> 0.044 24.7
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.046 226.9
Ag (mp-124) <1 1 1> <1 1 1> 0.047 30.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.048 90.7
C (mp-48) <1 0 1> <1 1 0> 0.048 320.9
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.048 279.2
SiC (mp-11714) <1 0 1> <1 0 0> 0.049 261.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.052 222.1
CdS (mp-672) <1 0 0> <1 0 0> 0.057 87.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.057 87.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.058 222.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.059 261.8
Ge (mp-32) <1 1 1> <1 0 0> 0.060 174.5
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.067 197.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.072 261.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.079 87.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.088 314.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.090 157.1
AlN (mp-661) <1 0 1> <1 1 0> 0.094 123.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.095 139.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
124 125 125 0 0 0
125 124 125 0 0 0
125 125 124 0 0 0
0 0 0 87 0 0
0 0 0 0 87 0
0 0 0 0 0 87
Compliance Tensor Sij (10-12Pa-1)
-766.3 384.5 384.5 0 0 0
384.5 -766.3 384.5 0 0 0
384.5 384.5 -766.3 0 0 0
0 0 0 11.5 0 0
0 0 0 0 11.5 0
0 0 0 0 0 11.5
Shear Modulus GV
52 GPa
Bulk Modulus KV
125 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
125 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
125 GPa
Elastic Anisotropy
-242.25
Poisson's Ratio
0.40

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaGaO3 (mp-9831) 0.0000 1.444 3
CsSrF3 (mp-8397) 0.0000 0.003 3
Ba3BiAs (mp-1013563) 0.0000 0.162 3
Sr3BiP (mp-1013643) 0.0000 0.044 3
RbPbF3 (mp-21043) 0.0000 0.034 3
Ba2VFeO6 (mp-1096778) 0.0000 2.272 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.746 4
Ba2YSbO6 (mp-14226) 0.0000 2.078 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.945 4
Ba3Sb2 (mp-1013582) 0.0000 0.416 2
Ca3Bi2 (mp-1013735) 0.0000 0.363 2
Ba3N2 (mp-1013528) 0.0000 0.683 2
Ca3N2 (mp-1013524) 0.0000 0.511 2
Ca3As2 (mp-1096854) 0.0000 0.363 2
BaLaMgBiO6 (mp-41414) 0.0488 0.096 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.254 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.065 6
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: Ti_pv Sn_d H
Final Energy/Atom
-6.6130 eV
Corrected Energy
-33.2440 eV
Uncorrected energy = -33.0650 eV Composition-based energy adjustment (-0.179 eV/atom x 1.0 atoms) = -0.1790 eV Corrected energy = -33.2440 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 99085
Submitted by
User remarks:
  • Titanium tin deuteride (3/1/1)

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)