material

Ba(ZnAs)2

ID:

mp-7427

DOI:

10.17188/1287965


Tags: Barium zinc arsenide (1/2/2)

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
-0.673 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
5.78 g/cm3

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

Decomposes To
Stable
Band Gap
0.299 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaP (mp-2490) <1 0 0> <1 1 0> 0.000 121.3
LiGaO2 (mp-5854) <1 1 0> <0 1 1> 0.003 193.1
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.005 121.3
Mg (mp-153) <1 1 1> <1 1 0> 0.010 121.3
C (mp-66) <1 1 0> <0 0 1> 0.011 218.0
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.013 321.8
C (mp-48) <0 0 1> <0 1 1> 0.014 257.4
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.016 130.8
Ag (mp-124) <1 1 1> <1 0 1> 0.017 119.9
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.023 257.4
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.023 257.4
Au (mp-81) <1 1 1> <1 0 1> 0.025 119.9
BN (mp-984) <1 0 1> <0 0 1> 0.025 261.6
Ni (mp-23) <1 0 0> <1 1 1> 0.029 257.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.033 261.6
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.034 111.7
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.037 142.0
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.038 121.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.040 348.8
SiC (mp-11714) <1 0 0> <0 0 1> 0.042 218.0
MoS2 (mp-1434) <1 1 0> <0 1 0> 0.044 236.7
C (mp-66) <1 0 0> <0 0 1> 0.044 305.2
Ag (mp-124) <1 1 0> <0 0 1> 0.052 218.0
LiF (mp-1138) <1 1 1> <0 1 1> 0.054 257.4
Al2O3 (mp-1143) <0 0 1> <0 1 1> 0.055 257.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.055 111.7
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.060 284.0
MgO (mp-1265) <1 1 0> <0 1 1> 0.065 128.7
WSe2 (mp-1821) <1 1 0> <0 1 1> 0.066 257.4
GaN (mp-804) <1 1 1> <1 1 0> 0.067 121.3
WS2 (mp-224) <0 0 1> <0 1 0> 0.070 142.0
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.070 142.0
Al (mp-134) <1 1 1> <0 1 1> 0.071 257.4
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.075 331.4
AlN (mp-661) <1 1 0> <0 0 1> 0.080 218.0
Si (mp-149) <1 0 0> <1 1 0> 0.092 121.3
GaN (mp-804) <0 0 1> <0 1 0> 0.095 142.0
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.098 121.3
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.101 242.7
PbS (mp-21276) <1 1 0> <0 1 1> 0.104 257.4
Mg (mp-153) <0 0 1> <0 1 0> 0.106 142.0
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.106 130.8
PbS (mp-21276) <1 1 1> <0 1 0> 0.107 189.4
MgO (mp-1265) <1 0 0> <0 1 1> 0.107 128.7
BN (mp-984) <0 0 1> <0 0 1> 0.115 43.6
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.119 193.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.121 348.8
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.121 257.4
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.129 305.2
ZnO (mp-2133) <1 0 0> <0 1 0> 0.129 189.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
74 36 28 0 0 0
36 101 31 0 0 0
28 31 100 0 0 0
0 0 0 27 0 0
0 0 0 0 34 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
17.4 -5.2 -3.3 0 0 0
-5.2 12.6 -2.5 0 0 0
-3.3 -2.5 11.7 0 0 0
0 0 0 37.7 0 0
0 0 0 0 29.7 0
0 0 0 0 0 40.9
Shear Modulus GV
29 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
51 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Zn As Ba_sv
Final Energy/Atom
-3.4309 eV
Corrected Energy
-68.6187 eV
-68.6187 eV = -68.6187 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 12146

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)