material

BaSn3Pd

ID:

mp-11269

DOI:

10.17188/1187690


Tags: High pressure experimental phase Barium palladium tin (1/1/3)

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
Non-magnetic
Formation Energy / Atom
-0.638 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
7.10 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
I4mm [107]
Hall
I 4 2
Point Group
4mm
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 ↑ ↓

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]
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.000 197.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.001 123.4
Ni (mp-23) <1 0 0> <0 0 1> 0.004 24.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.011 197.4
InP (mp-20351) <1 0 0> <0 0 1> 0.011 320.8
Te2W (mp-22693) <0 0 1> <0 0 1> 0.012 222.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.013 123.4
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.013 239.6
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.022 338.8
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.024 184.9
Al (mp-134) <1 1 1> <0 0 1> 0.025 197.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.025 197.4
C (mp-48) <0 0 1> <1 0 0> 0.026 169.4
C (mp-48) <1 0 1> <0 0 1> 0.028 320.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.029 197.4
SiC (mp-11714) <1 0 0> <1 1 1> 0.033 250.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.036 222.1
Ni (mp-23) <1 1 1> <1 0 0> 0.040 169.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.042 222.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.045 123.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.049 308.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.049 222.1
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.050 123.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.056 239.6
CdTe (mp-406) <1 0 0> <0 0 1> 0.062 222.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.066 320.8
LaF3 (mp-905) <1 1 0> <1 0 1> 0.089 184.9
BN (mp-984) <1 0 1> <0 0 1> 0.089 320.8
Ni (mp-23) <1 1 0> <1 0 1> 0.091 123.3
Ag (mp-124) <1 0 0> <0 0 1> 0.095 222.1
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.097 282.4
BN (mp-984) <1 1 1> <1 1 0> 0.098 239.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.100 197.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.101 123.4
BN (mp-984) <0 0 1> <0 0 1> 0.111 172.7
GaN (mp-804) <1 1 1> <0 0 1> 0.114 123.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.118 222.1
AlN (mp-661) <1 0 1> <0 0 1> 0.118 271.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.121 271.5
BN (mp-984) <1 0 0> <0 0 1> 0.127 271.5
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.132 250.8
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.133 222.1
C (mp-48) <1 1 1> <1 1 0> 0.147 239.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.159 123.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.164 123.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.164 172.7
C (mp-48) <1 0 0> <1 0 1> 0.167 246.5
Ge (mp-32) <1 1 0> <1 0 0> 0.175 282.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.176 197.4
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.178 282.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
87 37 40 0 0 0
37 87 40 0 0 0
40 40 85 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
16 -4.3 -5.5 0 0 0
-4.3 16 -5.5 0 0 0
-5.5 -5.5 17 0 0 0
0 0 0 39.1 0 0
0 0 0 0 39.1 0
0 0 0 0 0 36.3
Shear Modulus GV
25 GPa
Bulk Modulus KV
55 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
55 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
55 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaSn3Pt (mp-30433) 0.1147 0.000 3
SrGe3Ir (mp-1068235) 0.1081 0.000 3
EuGe3Rh (mp-1069658) 0.1114 0.000 3
BaGe3Rh (mp-1070247) 0.1309 0.038 3
EuNiGe3 (mp-974769) 0.1277 0.000 3
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: Pd Sn_d Ba_sv
Final Energy/Atom
-4.4656 eV
Corrected Energy
-22.3278 eV
-22.3278 eV = -22.3278 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58673
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium palladium tin (1/1/3)

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)