material

BaSi2

ID:

mp-1477

DOI:

10.17188/1190885


Tags: Barium silicide (1/2) Dibarium tetrasilicide

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
-0.358 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
3.62 g/cm3

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

Decomposes To
Stable
Band Gap
0.781 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
Pnma [62]
Hall
-P 2ac 2n
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%)

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]
C (mp-66) <1 0 0> <0 0 1> 0.005 306.1
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.011 306.1
LiF (mp-1138) <1 1 0> <0 1 0> 0.024 235.0
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.028 242.9
SiC (mp-11714) <0 0 1> <0 1 0> 0.031 156.6
GaP (mp-2490) <1 1 1> <0 1 0> 0.031 156.6
SiC (mp-7631) <0 0 1> <0 1 0> 0.033 156.6
Si (mp-149) <1 1 1> <0 1 0> 0.044 156.6
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.047 156.6
GaN (mp-804) <0 0 1> <0 1 0> 0.049 235.0
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.050 242.9
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.050 156.6
C (mp-66) <1 1 1> <0 1 0> 0.066 156.6
Cu (mp-30) <1 1 1> <0 1 0> 0.073 156.6
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.075 156.6
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.075 130.9
CdS (mp-672) <1 1 0> <0 1 1> 0.089 99.4
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.089 235.0
CdS (mp-672) <1 0 0> <0 1 1> 0.093 198.8
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.099 130.9
Cu (mp-30) <1 0 0> <1 1 0> 0.101 130.9
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.103 156.6
Al (mp-134) <1 0 0> <1 1 0> 0.104 130.9
TiO2 (mp-390) <0 0 1> <1 1 0> 0.107 130.9
MgAl2O4 (mp-3536) <1 1 1> <0 1 0> 0.112 235.0
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.118 130.9
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.121 130.9
LiF (mp-1138) <1 1 1> <0 1 0> 0.124 235.0
Cu (mp-30) <1 1 0> <0 1 1> 0.130 298.2
Ni (mp-23) <1 1 0> <0 1 1> 0.132 298.2
Al (mp-134) <1 1 0> <0 1 0> 0.133 235.0
NaCl (mp-22862) <1 0 0> <1 1 0> 0.137 130.9
GaAs (mp-2534) <1 0 0> <1 1 0> 0.138 130.9
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.150 235.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.156 306.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.156 306.1
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.166 61.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.167 244.9
Ag (mp-124) <1 1 1> <0 1 0> 0.174 235.0
Ge (mp-32) <1 0 0> <1 1 0> 0.177 130.9
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.184 156.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.187 261.9
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.189 306.1
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.189 235.0
InSb (mp-20012) <1 1 0> <0 1 0> 0.191 313.3
CdTe (mp-406) <1 1 0> <0 1 0> 0.198 313.3
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.215 306.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.219 306.1
LaF3 (mp-905) <1 0 0> <1 1 0> 0.221 261.9
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.221 306.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
42 21 21 0 0 0
21 57 20 0 0 0
21 20 61 0 0 0
0 0 0 19 0 0
0 0 0 0 21 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
32.8 -9.3 -8.2 0 0 0
-9.3 22.4 -4 0 0 0
-8.2 -4 20.4 0 0 0
0 0 0 52.6 0 0
0 0 0 0 47.4 0
0 0 0 0 0 47.1
Shear Modulus GV
19 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Si Ba_sv
Final Energy/Atom
-4.6173 eV
Corrected Energy
-110.8157 eV
-110.8157 eV = -110.8157 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 157611
  • 94260
  • 409973
  • 15126
  • 168407

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)