material

BaZn2

ID:

mp-30435

DOI:

10.17188/1204844


Tags: Barium zinc (1/2)

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
-0.186 eV

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

Energy Above Hull / Atom
0.003 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
5.50 g/cm3

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

Decomposes To
BaZn5 + BaZn
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
Imma [74]
Hall
-I 2b 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%)

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]
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.000 277.8
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.002 285.8
AlN (mp-661) <1 1 1> <1 0 0> 0.003 256.5
Mg (mp-153) <1 0 0> <1 0 1> 0.003 150.8
GaTe (mp-542812) <1 0 -1> <0 1 1> 0.004 228.6
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.005 256.5
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.006 228.5
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.006 304.7
GaAs (mp-2534) <1 1 1> <1 1 0> 0.006 228.5
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.009 128.2
BN (mp-984) <1 1 1> <0 0 1> 0.010 238.2
GaN (mp-804) <1 0 0> <1 0 1> 0.013 150.8
Ge (mp-32) <1 1 1> <1 1 0> 0.015 228.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.016 357.2
AlN (mp-661) <0 0 1> <1 0 0> 0.017 128.2
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.017 317.5
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.017 128.2
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.019 128.2
BN (mp-984) <0 0 1> <0 0 1> 0.019 198.5
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.019 304.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.020 317.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.020 304.7
AlN (mp-661) <1 1 0> <0 1 0> 0.021 82.3
C (mp-66) <1 1 1> <0 0 1> 0.021 357.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.026 357.2
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.026 164.5
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.027 287.9
LiGaO2 (mp-5854) <0 1 1> <0 1 1> 0.030 171.5
GaTe (mp-542812) <0 0 1> <0 1 1> 0.034 228.6
AlN (mp-661) <1 0 0> <0 0 1> 0.035 79.4
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.036 317.5
TiO2 (mp-390) <1 1 1> <0 1 0> 0.039 164.5
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.039 119.1
C (mp-48) <1 1 1> <0 0 1> 0.041 238.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.044 256.5
AlN (mp-661) <1 0 1> <0 1 0> 0.045 123.4
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.045 320.6
SiC (mp-11714) <1 0 0> <0 0 1> 0.050 158.8
SiC (mp-7631) <1 0 0> <0 0 1> 0.050 238.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.052 198.5
C (mp-48) <0 0 1> <0 1 0> 0.052 205.7
Si (mp-149) <1 1 0> <1 0 0> 0.053 128.2
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.053 158.8
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.054 128.2
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.055 285.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.055 238.2
GaP (mp-2490) <1 1 0> <1 0 0> 0.058 128.2
Au (mp-81) <1 1 1> <0 1 0> 0.059 329.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.062 277.8
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.065 82.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 20 25 0 0 0
20 51 14 0 0 0
25 14 48 0 0 0
0 0 0 5 0 0
0 0 0 0 9 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
71 -19.2 -31.1 0 0 0
-19.2 26.2 2.5 0 0 0
-31.1 2.5 36.1 0 0 0
0 0 0 205.3 0 0
0 0 0 0 106.4 0
0 0 0 0 0 102.5
Shear Modulus GV
10 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
1.31
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
84
U Values
--
Pseudopotentials
VASP PAW: Zn Ba_sv
Final Energy/Atom
-1.6760 eV
Corrected Energy
-10.0559 eV
-10.0559 eV = -10.0559 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 58683

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)