material

BaZnSi
ID:

mp-31147
DOI:

10.17188/1205460

Tags: Barium silicon zinc (1/1/1)

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
NM
Formation Energy / Atom
-0.376 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
4.66 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 106316 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
GaSb (mp-1156) <1 1 1> <0 0 1> 0.000 67.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.000 318.2
TiO2 (mp-390) <1 0 1> <0 0 1> 0.000 318.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.001 67.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.001 67.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.002 67.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.003 67.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.012 50.2
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.018 215.8
GaN (mp-804) <0 0 1> <0 0 1> 0.021 117.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.033 351.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.034 267.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.034 351.7
C (mp-66) <1 0 0> <0 0 1> 0.035 267.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.035 267.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.036 134.0
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.036 302.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.036 345.3
CdS (mp-672) <0 0 1> <0 0 1> 0.036 201.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.037 351.7
Al (mp-134) <1 1 0> <1 0 0> 0.037 345.3
C (mp-66) <1 1 1> <0 0 1> 0.038 67.0
ZnO (mp-2133) <1 0 0> <1 0 1> 0.038 138.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.039 217.7
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.044 215.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.048 67.0
TiO2 (mp-390) <1 0 0> <1 1 0> 0.057 74.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.058 67.0
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.063 251.2
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.065 215.8
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.065 251.2
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.065 302.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.069 267.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.069 67.0
GaTe (mp-542812) <0 0 1> <1 0 0> 0.080 302.2
Mg (mp-153) <1 0 1> <0 0 1> 0.082 318.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.083 86.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.087 267.9
ZnO (mp-2133) <1 1 1> <0 0 1> 0.089 251.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.089 117.2
AlN (mp-661) <1 0 1> <1 0 1> 0.090 231.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.095 117.2
Cu (mp-30) <1 1 1> <0 0 1> 0.101 67.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.102 117.2
Bi2Te3 (mp-34202) <1 0 1> <1 0 1> 0.108 138.9
BN (mp-984) <1 0 0> <0 0 1> 0.114 134.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.116 267.9
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.118 267.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.121 201.0
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.138 215.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
93 20 25 0 0 0
20 93 25 0 0 0
25 25 72 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
12 -1.6 -3.6 0 0 0
-1.6 12 -3.6 0 0 0
-3.6 -3.6 16.3 0 0 0
0 0 0 34.4 0 0
0 0 0 0 34.4 0
0 0 0 0 0 27.2
Shear Modulus GV
32 GPa
Bulk Modulus KV
44 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
44 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
44 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaBeSb (mp-9574) 0.0330 0.048 3
KHgAs (mp-7420) 0.0337 0.000 3
RbTeAu (mp-7025) 0.0083 0.008 3
SrAlSi (mp-3698) 0.0148 0.000 3
SrAlGe (mp-13311) 0.0651 0.000 3
SrGa2 (mp-182) 0.0396 0.000 2
HfB2 (mp-1994) 0.0478 0.000 2
ZrB2 (mp-1472) 0.0059 0.000 2
B2W (mp-10144) 0.0132 0.258 2
ScB2 (mp-2252) 0.0198 0.000 2
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 Zn Si
Final Energy/Atom
-3.2432 eV
Corrected Energy
-19.3175 eV
Uncorrected energy = -19.4595 eV Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV Corrected energy = -19.3175 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 106316
Submitted by
User remarks:
  • Barium silicon zinc (1/1/1)

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)