material

Ba(ZnAs)2

ID:

mp-570198

DOI:

10.17188/1275577


Tags: Barium dizinc diarsenide - beta

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
-0.645 eV

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

Energy Above Hull / Atom
0.029 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
5.86 g/cm3

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

Decomposes To
Ba(ZnAs)2
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Ag (mp-124) <1 0 0> <0 0 1> 0.000 17.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.000 86.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.005 86.5
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.005 311.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.007 155.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.010 155.7
WS2 (mp-224) <0 0 1> <1 0 1> 0.010 238.2
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.011 238.2
WS2 (mp-224) <1 1 1> <1 0 1> 0.014 238.2
Au (mp-81) <1 0 0> <0 0 1> 0.015 17.3
Au (mp-81) <1 1 1> <1 1 0> 0.016 241.8
SiC (mp-7631) <1 0 1> <1 0 0> 0.018 284.9
Cu (mp-30) <1 1 1> <0 0 1> 0.018 363.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.019 138.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.019 155.7
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.021 224.9
GaTe (mp-542812) <1 0 1> <0 0 1> 0.023 294.1
GaSe (mp-1943) <0 0 1> <1 0 1> 0.024 238.2
Mg (mp-153) <0 0 1> <1 0 1> 0.025 238.2
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.029 284.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.033 155.7
Ag (mp-124) <1 1 1> <1 1 0> 0.036 241.8
Mg (mp-153) <1 0 1> <0 0 1> 0.036 207.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.036 363.3
AlN (mp-661) <1 1 1> <0 0 1> 0.037 311.4
Cu (mp-30) <1 1 0> <0 0 1> 0.038 259.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.043 155.7
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.051 82.4
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.052 297.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.055 86.5
WS2 (mp-224) <1 1 0> <1 0 1> 0.056 238.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.057 224.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.063 311.4
GaN (mp-804) <1 0 1> <0 0 1> 0.065 207.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.065 138.4
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.080 155.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.085 161.2
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.086 297.8
SiC (mp-11714) <1 0 1> <0 0 1> 0.087 259.5
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.092 227.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.093 155.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.098 138.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.099 155.7
AlN (mp-661) <1 0 0> <1 1 1> 0.100 247.3
CdS (mp-672) <1 0 0> <1 0 0> 0.102 57.0
CdS (mp-672) <0 0 1> <0 0 1> 0.109 121.1
GaN (mp-804) <1 1 1> <0 0 1> 0.115 276.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.117 346.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.119 86.5
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.121 284.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
111 15 28 -0 0 0
15 111 28 0 0 0
28 28 75 -0 0 0
-0 0 -0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
10 -0.5 -3.5 0 0 0
-0.5 10 -3.5 0 0 0
-3.5 -3.5 15.9 0 0 0
0 0 0 65.8 0 0
0 0 0 0 65.8 0
0 0 0 0 0 50.6
Shear Modulus GV
25 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
1.03
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Zn As
Final Energy/Atom
-3.4022 eV
Corrected Energy
-17.0108 eV
-17.0108 eV = -17.0108 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 417000

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)