material

Ba3(AlSn)2

ID:

mp-7377

DOI:

10.17188/1287874


Tags: Barium aluminium tin (3:2:2)

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
-0.517 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
4.58 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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.020 96.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.029 122.2
GaN (mp-804) <1 1 0> <0 0 1> 0.033 146.6
SiC (mp-11714) <1 0 1> <0 0 1> 0.035 97.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.038 342.2
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.038 317.7
SiC (mp-11714) <1 0 0> <0 0 1> 0.038 220.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.046 110.1
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.047 171.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.053 317.7
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.057 317.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.059 268.8
Mg (mp-153) <0 0 1> <0 0 1> 0.060 317.7
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.064 342.2
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.067 268.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.068 366.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.070 97.8
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.071 195.5
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.074 112.8
Mg (mp-153) <1 1 0> <0 0 1> 0.077 146.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.081 110.1
C (mp-48) <1 0 0> <0 0 1> 0.099 366.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.101 268.8
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.101 73.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.118 48.9
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.132 112.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.133 317.7
Ni (mp-23) <1 1 0> <0 0 1> 0.154 122.2
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.157 171.1
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.177 73.3
AlN (mp-661) <1 0 1> <0 0 1> 0.180 317.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.182 97.8
ZnO (mp-2133) <1 1 0> <0 0 1> 0.182 122.2
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.184 289.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.192 195.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.197 220.0
SiC (mp-11714) <1 1 1> <1 0 0> 0.214 110.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.218 171.1
BN (mp-984) <1 0 1> <0 0 1> 0.220 342.2
AlN (mp-661) <1 0 0> <0 0 1> 0.227 220.0
Al (mp-134) <1 0 0> <0 0 1> 0.235 366.6
C (mp-48) <0 0 1> <0 0 1> 0.256 220.0
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.258 73.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.258 317.7
SiC (mp-7631) <1 1 0> <0 0 1> 0.264 244.4
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.274 317.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.291 244.4
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.297 317.7
Mg (mp-153) <1 0 0> <0 0 1> 0.299 171.1
TiO2 (mp-390) <1 1 1> <0 0 1> 0.300 317.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
52 19 15 0 0 0
19 57 16 0 0 0
15 16 72 0 0 0
0 0 0 15 0 0
0 0 0 0 27 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
22.3 -6.4 -3.1 0 0 0
-6.4 20.7 -3.4 0 0 0
-3.1 -3.4 15.3 0 0 0
0 0 0 68.4 0 0
0 0 0 0 37.3 0
0 0 0 0 0 60.8
Shear Modulus GV
20 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: Al Sn_d Ba_sv
Final Energy/Atom
-3.5593 eV
Corrected Energy
-24.9151 eV
-24.9151 eV = -24.9151 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 9565

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)