material

Li2ZrN2
ID:

mp-3216
DOI:

10.17188/1206127

Tags: Dilithium zirconium dinitride Dilithium zirconium nitride

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
-1.270 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
4.27 g/cm3

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

Decomposes To
Stable
Band Gap
1.607 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 16231 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
InAs (mp-20305) <1 1 1> <0 0 1> 0.001 66.1
KCl (mp-23193) <1 0 0> <1 1 1> 0.003 163.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.003 66.1
Al (mp-134) <1 0 0> <0 0 1> 0.003 179.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.004 37.8
Al (mp-134) <1 1 1> <0 0 1> 0.005 28.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.007 90.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.007 66.1
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.008 262.3
C (mp-66) <1 1 1> <0 0 1> 0.013 66.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.014 179.4
ZnO (mp-2133) <1 0 0> <1 0 1> 0.017 122.6
AlN (mp-661) <1 0 1> <1 1 0> 0.018 125.6
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.018 54.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.020 108.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.025 90.6
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.027 271.9
WS2 (mp-224) <1 1 1> <1 1 0> 0.028 157.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.029 28.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.032 198.3
ZnO (mp-2133) <1 1 0> <0 0 1> 0.032 151.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.032 90.6
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.032 306.6
Mg (mp-153) <0 0 1> <0 0 1> 0.033 113.3
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.035 54.4
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.036 253.8
MoS2 (mp-1434) <1 1 1> <1 0 0> 0.038 235.7
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.039 282.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.041 9.4
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.043 31.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.048 226.6
Mg (mp-153) <1 1 0> <1 0 0> 0.049 145.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.050 217.5
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.058 265.7
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.058 145.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.061 66.1
Si (mp-149) <1 0 0> <1 0 0> 0.062 90.6
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.062 184.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.063 31.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.063 217.5
WS2 (mp-224) <1 1 0> <1 1 0> 0.064 157.0
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.064 235.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.067 90.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.079 217.5
Ni (mp-23) <1 0 0> <0 0 1> 0.080 198.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.082 108.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.083 181.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.085 66.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.085 113.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.086 113.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
343 65 54 18 0 0
65 343 54 -18 0 0
54 54 198 0 0 0
18 -18 0 103 0 0
0 0 0 0 103 18
0 0 0 0 18 139
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.5 -0.7 -0.6 0 0
-0.5 3.2 -0.7 0.6 0 0
-0.7 -0.7 5.5 0 0 0
-0.6 0.6 0 9.9 0 0
0 0 0 0 9.9 -1.2
0 0 0 0 -1.2 7.3
Shear Modulus GV
117 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
110 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
113 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.17

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
8.79 -0.00 0.00
-0.00 8.79 0.00
0.00 0.00 5.47
Dielectric Tensor εij (total)
61.18 -0.00 0.00
-0.00 61.18 -0.00
0.00 -0.00 13.50
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
7.68
Polycrystalline dielectric constant εpoly
(total)
45.29
Refractive Index n
2.77
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2CeAs2 (mp-8152) 0.3453 0.000 3
Li2CeP2 (mp-9912) 0.3360 0.000 3
Y2H2C (mp-644278) 0.2227 0.015 3
Li2HfN2 (mp-1097065) 0.1829 0.000 3
Li2SnN2 (mp-1029385) 0.0575 0.000 3
Li6Mn(FeO3)2 (mp-764386) 0.5488 0.040 4
LiFeCuS2 (mp-755288) 0.5892 0.262 4
Mg3As2 (mp-7891) 0.5550 0.018 2
Pu2O3 (mp-21423) 0.7103 0.073 2
Mg3Bi2 (mp-569018) 0.3193 0.000 2
Mg3Sb2 (mp-2646) 0.3691 0.000 2
Sc2O3 (mp-13060) 0.6818 0.132 2
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: Li_sv Zr_sv N
Final Energy/Atom
-6.9242 eV
Corrected Energy
-35.3431 eV
Uncorrected energy = -34.6211 eV Composition-based energy adjustment (-0.361 eV/atom x 2.0 atoms) = -0.7220 eV Corrected energy = -35.3431 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 16231
  • 262744
  • 78790
Submitted by
User remarks:
  • Dilithium zirconium nitride

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)