material

Ba2ZnN2

ID:

mp-9307

DOI:

10.17188/1313125


Tags: Barium dinitridozincate High pressure experimental phase

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
-0.570 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
5.26 g/cm3

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

Decomposes To
Stable
Band Gap
0.480 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
Ni (mp-23) <1 0 0> <0 0 1> 0.002 160.4
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.003 320.7
CdS (mp-672) <1 0 1> <0 0 1> 0.007 196.0
InP (mp-20351) <1 0 0> <0 0 1> 0.007 35.6
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.007 289.6
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.013 231.7
CdS (mp-672) <1 0 0> <1 0 1> 0.017 57.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.018 71.3
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.028 213.8
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.031 155.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.035 374.2
InP (mp-20351) <1 1 0> <0 0 1> 0.039 249.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.041 160.4
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.044 302.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.046 89.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.051 142.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.051 35.6
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.053 77.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.060 89.1
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.060 311.7
BN (mp-984) <0 0 1> <0 0 1> 0.070 302.9
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.071 231.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.072 196.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.072 89.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.077 338.5
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.082 220.4
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.083 233.8
BN (mp-984) <1 0 1> <1 0 0> 0.085 220.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.093 160.4
TiO2 (mp-390) <1 0 1> <1 0 0> 0.094 275.5
Au (mp-81) <1 1 0> <0 0 1> 0.094 124.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.099 275.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.100 196.0
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.101 124.7
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.106 160.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.107 71.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.108 356.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.109 356.3
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.109 110.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.110 320.7
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.113 160.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.114 17.8
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.124 155.9
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.131 267.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.133 231.6
CdS (mp-672) <0 0 1> <0 0 1> 0.138 124.7
GaN (mp-804) <1 0 1> <0 0 1> 0.140 213.8
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.143 220.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.148 213.8
GaSe (mp-1943) <1 1 0> <1 1 0> 0.149 233.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
85 25 35 0 0 0
25 85 35 0 0 0
35 35 126 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
13.8 -2.9 -3 0 0 0
-2.9 13.8 -3 0 0 0
-3 -3 9.6 0 0 0
0 0 0 67.3 0 0
0 0 0 0 67.3 0
0 0 0 0 0 29.6
Shear Modulus GV
26 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
0.96
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr2ZnN2 (mp-9306) 0.2728 0.000 3
Cs2HgO2 (mp-7232) 0.2571 0.000 3
Sr2NiN2 (mp-669418) 0.2590 0.015 3
Sc2BC2 (mp-10343) 0.1704 0.000 3
Rb2HgO2 (mp-5072) 0.3121 0.000 3
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: N Zn Ba_sv
Final Energy/Atom
-4.7754 eV
Corrected Energy
-23.8769 eV
-23.8769 eV = -23.8769 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 80377
Submitted by
User remarks:
  • Barium dinitridozincate
  • High pressure experimental phase

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)