material

BaZrN2
ID:

mp-3104
DOI:

10.17188/1205369

Tags: Barium dinitridozirconate

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
-1.436 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
5.68 g/cm3

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

Decomposes To
Stable
Band Gap
0.999 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 74904 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations
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]
PbS (mp-21276) <1 1 1> <1 0 0> 0.000 249.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.006 88.4
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.009 265.1
InP (mp-20351) <1 0 0> <0 0 1> 0.010 35.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.012 318.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.014 88.4
CdTe (mp-406) <1 0 0> <0 0 1> 0.024 88.4
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.024 229.8
Ni (mp-23) <1 0 0> <0 0 1> 0.024 159.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.027 194.4
CdS (mp-672) <1 0 1> <0 0 1> 0.033 194.4
InP (mp-20351) <1 1 0> <1 1 0> 0.035 50.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.042 159.1
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.042 159.3
Mg (mp-153) <1 0 0> <1 0 1> 0.049 199.1
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.053 159.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.059 318.2
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.064 151.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.082 229.8
AlN (mp-661) <1 0 1> <1 1 0> 0.082 252.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.090 141.4
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.096 142.7
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.100 160.4
Mg (mp-153) <1 1 0> <1 0 1> 0.100 318.6
GaN (mp-804) <1 0 1> <0 0 1> 0.100 212.1
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.122 70.7
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.125 282.8
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.125 119.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.126 50.5
AlN (mp-661) <1 1 1> <1 1 0> 0.127 201.8
Bi2Se3 (mp-541837) <1 0 1> <1 0 0> 0.144 249.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.145 353.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.145 353.5
InP (mp-20351) <1 1 1> <1 0 0> 0.151 249.8
C (mp-66) <1 1 0> <1 1 0> 0.152 201.8
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.156 151.4
SiC (mp-8062) <1 1 0> <0 0 1> 0.168 300.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.177 265.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.181 371.2
ZnO (mp-2133) <1 1 1> <1 0 1> 0.186 159.3
Au (mp-81) <1 0 0> <0 0 1> 0.186 17.7
C (mp-48) <0 0 1> <0 0 1> 0.186 53.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.187 201.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.191 88.4
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.195 212.1
Ni (mp-23) <1 1 1> <0 0 1> 0.195 106.1
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.196 123.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.198 249.8
Te2W (mp-22693) <0 1 0> <1 0 1> 0.206 159.3
AlN (mp-661) <1 1 0> <1 1 0> 0.210 302.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
150 111 66 0 0 0
111 150 66 0 0 0
66 66 129 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 93
Compliance Tensor Sij (10-12Pa-1)
15.4 -10.2 -2.7 0 0 0
-10.2 15.4 -2.7 0 0 0
-2.7 -2.7 10.5 0 0 0
0 0 0 28.3 0 0
0 0 0 0 28.3 0
0 0 0 0 0 10.8
Shear Modulus GV
45 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
98 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
1.48
Poisson's Ratio
0.32

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
7.74 0.00 0.00
0.00 7.74 0.00
0.00 0.00 7.73
Dielectric Tensor εij (total)
38.19 0.00 0.00
0.00 38.19 0.00
0.00 0.00 23.97
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
7.74
Polycrystalline dielectric constant εpoly
(total)
33.45
Refractive Index n
2.78
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrTiN2 (mp-9517) 0.1227 0.000 3
SrHfN2 (mp-1029396) 0.2570 0.000 3
SrZrN2 (mp-1029275) 0.3071 0.000 3
KCoO2 (mp-24842) 0.3471 0.488 3
BaHfN2 (mp-10322) 0.0930 0.000 3
Ba2Mg2Ti3Tl2O10 (mvc-2678) 0.7446 0.423 5
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 Zr_sv N
Final Energy/Atom
-8.0292 eV
Corrected Energy
-64.2334 eV
-64.2334 eV = -64.2334 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 74904
  • 74905
Submitted by
User remarks:
  • Barium dinitridozirconate

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)