material

BaSrSn

ID:

mp-962062

DOI:

10.17188/1313463


Tags: Half-Heuslers

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
-0.206 eV

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

Energy Above Hull / Atom
0.409 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
4.52 g/cm3

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

Decomposes To
Sr2Sn + Ba2Sn
Band Gap
0.003 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <0 0 1> <1 1 1> 109.8
CeO2 (mp-20194) <1 1 0> <1 0 0> 126.8
CeO2 (mp-20194) <1 1 1> <1 0 0> 317.1
GaAs (mp-2534) <1 0 0> <1 0 0> 63.4
GaAs (mp-2534) <1 1 0> <1 1 0> 89.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 317.1
GaN (mp-804) <1 0 0> <1 0 0> 253.7
KCl (mp-23193) <1 1 0> <1 1 0> 179.4
KCl (mp-23193) <1 0 0> <1 0 0> 317.1
DyScO3 (mp-31120) <0 1 0> <1 0 0> 126.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 63.4
InAs (mp-20305) <1 0 0> <1 0 0> 317.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 63.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 89.7
CdS (mp-672) <0 0 1> <1 0 0> 317.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 89.7
KTaO3 (mp-3614) <1 1 0> <1 0 0> 317.1
CdS (mp-672) <1 0 0> <1 0 0> 317.1
CdS (mp-672) <1 1 1> <1 0 0> 253.7
TePb (mp-19717) <1 1 0> <1 1 0> 179.4
Ag (mp-124) <1 0 0> <1 0 0> 317.1
Ag (mp-124) <1 1 0> <1 1 0> 269.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 253.7
BN (mp-984) <1 0 0> <1 0 0> 190.3
BN (mp-984) <1 0 1> <1 1 0> 179.4
BN (mp-984) <0 0 1> <1 0 0> 190.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 317.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 317.1
Al (mp-134) <1 1 0> <1 0 0> 317.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 190.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 269.1
CdTe (mp-406) <1 1 0> <1 1 0> 179.4
TeO2 (mp-2125) <0 1 0> <1 1 0> 269.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 190.3
TiO2 (mp-2657) <1 0 1> <1 0 0> 317.1
C (mp-66) <1 0 0> <1 0 0> 63.4
GdScO3 (mp-5690) <0 1 0> <1 1 0> 89.7
GdScO3 (mp-5690) <1 0 0> <1 1 0> 89.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 63.4
PbS (mp-21276) <1 0 0> <1 0 0> 317.1
GaP (mp-2490) <1 1 1> <1 0 0> 317.1
Mg (mp-153) <0 0 1> <1 0 0> 317.1
Mg (mp-153) <1 0 0> <1 0 0> 253.7
InP (mp-20351) <1 0 0> <1 0 0> 317.1
TbScO3 (mp-31119) <0 1 0> <1 1 0> 89.7
Ni (mp-23) <1 0 0> <1 0 0> 317.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 269.1
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 190.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 89.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 63.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
21 18 18 0 0 0
18 21 18 0 0 0
18 18 21 0 0 0
0 0 0 -8 0 0
0 0 0 0 -8 0
0 0 0 0 0 -8
Compliance Tensor Sij (10-12Pa-1)
192.6 -87.5 -87.5 0 0 0
-87.5 192.6 -87.5 0 0 0
-87.5 -87.5 192.6 0 0 0
0 0 0 -122.7 0 0
0 0 0 0 -122.7 0
0 0 0 0 0 -122.7
Shear Modulus GV
-4 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
-8.14
Poisson's Ratio
0.47

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BiO2 (mp-32548) 0.0000 0.101 2
CeH2 (mp-505569) 0.0000 0.000 2
BaCl2 (mp-568662) 0.0000 0.000 2
EuF2 (mp-504731) 0.0000 0.000 2
HfO2 (mp-550893) 0.0000 0.089 2
ZrAsRh (mp-961720) 0.0000 0.524 3
UNiSn (mp-567435) 0.0000 1.068 3
TiNiSb (mp-581712) 0.0000 0.456 3
ZrSnPt (mp-961713) 0.0000 0.000 3
MnNiSb (mp-600124) 0.0000 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: Ba_sv Sr_sv Sn_d
Final Energy/Atom
-2.7460 eV
Corrected Energy
-8.2380 eV
-8.2380 eV = -8.2380 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Half-Heuslers

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)