material

BaNiSn3

ID:

mp-11879

DOI:

10.17188/1188446


Tags: High pressure experimental phase Barium nickel 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
-0.467 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
6.99 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]
InAs (mp-20305) <1 0 0> <0 0 1> 0.023 189.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.025 213.6
Al (mp-134) <1 0 0> <0 0 1> 0.027 213.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.031 189.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.033 118.6
Cu (mp-30) <1 0 0> <0 0 1> 0.034 118.6
Si (mp-149) <1 0 0> <0 0 1> 0.037 118.6
CdS (mp-672) <1 0 1> <0 0 1> 0.041 355.9
SiC (mp-7631) <1 0 0> <1 0 1> 0.046 235.5
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.048 215.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.049 213.6
SiC (mp-7631) <1 0 1> <1 1 1> 0.058 239.4
MgO (mp-1265) <1 1 0> <0 0 1> 0.059 355.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.059 94.9
Te2W (mp-22693) <1 0 0> <1 0 1> 0.063 294.4
BN (mp-984) <0 0 1> <0 0 1> 0.064 189.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.066 213.6
GaN (mp-804) <0 0 1> <0 0 1> 0.069 189.8
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.075 294.4
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.084 284.7
GaN (mp-804) <1 0 0> <0 0 1> 0.085 284.7
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.089 189.8
Mg (mp-153) <1 0 0> <0 0 1> 0.096 284.7
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.099 304.8
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.101 176.6
LaF3 (mp-905) <1 0 0> <0 0 1> 0.103 213.6
AlN (mp-661) <1 0 1> <1 0 1> 0.104 176.6
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.120 269.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.123 213.6
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.140 189.8
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.142 294.4
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.150 213.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.152 189.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.155 269.4
C (mp-48) <0 0 1> <0 0 1> 0.161 166.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.174 213.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.185 308.5
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.188 269.4
Te2W (mp-22693) <0 1 0> <0 0 1> 0.188 213.6
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.191 323.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.191 189.8
CdS (mp-672) <1 1 0> <1 1 0> 0.193 152.4
Mg (mp-153) <1 1 0> <1 1 0> 0.199 228.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.206 308.5
Cu (mp-30) <1 1 0> <1 1 1> 0.207 239.4
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.208 294.4
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.210 269.4
WS2 (mp-224) <1 0 0> <1 0 0> 0.219 323.3
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.219 284.7
Mg (mp-153) <1 1 1> <0 0 1> 0.224 118.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
97 37 35 0 0 0
37 97 35 0 0 0
35 35 95 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
12.9 -3.7 -3.4 0 0 0
-3.7 12.9 -3.4 0 0 0
-3.4 -3.4 13 0 0 0
0 0 0 32.9 0 0
0 0 0 0 32.9 0
0 0 0 0 0 27.6
Shear Modulus GV
32 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
EuCoGe3 (mp-1076940) 0.1440 0.000 3
LaCoGe3 (mp-19973) 0.1764 0.000 3
SrNiSn3 (mp-30805) 0.0818 0.000 3
LaFeGe3 (mp-19743) 0.1831 0.000 3
EuCoGe3 (mp-10690) 0.1594 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: Ni_pv Sn_d Ba_sv
Final Energy/Atom
-4.4139 eV
Corrected Energy
-22.0697 eV
-22.0697 eV = -22.0697 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58662
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium nickel 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)