material

MgZrN2

ID:

mp-1029536


Tags: CNGMD Nitrides

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
-1.497 eV

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

Energy Above Hull / Atom
0.028 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
4.39 g/cm3

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

Decomposes To
MgZrN2
Band Gap
1.364 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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.001 168.0
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.002 48.3
C (mp-48) <1 1 1> <1 1 0> 0.016 235.2
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.020 302.4
GaN (mp-804) <1 0 0> <1 0 1> 0.021 169.1
GaN (mp-804) <1 1 0> <1 1 1> 0.027 262.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.041 116.6
Mg (mp-153) <1 1 0> <1 1 1> 0.051 262.5
SiC (mp-11714) <1 0 1> <1 0 1> 0.053 225.5
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.058 134.4
GaN (mp-804) <0 0 1> <1 0 0> 0.070 144.8
YAlO3 (mp-3792) <1 1 1> <0 1 1> 0.081 311.4
CsI (mp-614603) <1 1 0> <0 0 1> 0.084 87.4
Ni (mp-23) <1 0 0> <0 0 1> 0.090 233.2
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.093 266.9
C (mp-48) <1 1 0> <1 1 0> 0.096 235.2
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.096 204.0
KCl (mp-23193) <1 1 0> <0 0 1> 0.101 58.3
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.103 201.6
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.105 233.2
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.114 222.4
C (mp-48) <0 0 1> <0 0 1> 0.116 145.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.122 116.6
Ni (mp-23) <1 1 0> <1 0 0> 0.130 241.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.134 233.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.135 262.3
TePb (mp-19717) <1 1 0> <1 0 0> 0.140 241.3
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.143 87.4
BN (mp-984) <0 0 1> <0 1 0> 0.157 201.6
Mg (mp-153) <1 0 0> <1 0 1> 0.166 169.1
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.169 116.6
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.182 320.6
MgF2 (mp-1249) <1 1 1> <0 1 1> 0.183 89.0
Mg (mp-153) <0 0 1> <1 0 1> 0.183 281.9
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.192 281.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.192 233.2
WS2 (mp-224) <0 0 1> <1 0 1> 0.192 281.9
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.210 87.4
LiGaO2 (mp-5854) <1 1 1> <0 1 1> 0.211 222.4
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.214 193.0
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.215 196.9
C (mp-66) <1 1 0> <0 1 0> 0.215 268.8
ZnO (mp-2133) <1 1 1> <0 1 1> 0.221 311.4
InAs (mp-20305) <1 1 0> <0 0 1> 0.231 320.6
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.240 168.0
C (mp-66) <1 0 0> <0 0 1> 0.243 291.5
C (mp-48) <1 0 0> <1 1 0> 0.245 58.8
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.255 320.6
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.258 176.4
CaCO3 (mp-3953) <1 0 1> <0 1 0> 0.260 268.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
204 133 90 0 0 0
133 194 94 0 0 0
90 94 325 0 0 0
0 0 0 118 0 0
0 0 0 0 112 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
9 -5.8 -0.8 0 0 0
-5.8 9.7 -1.2 0 0 0
-0.8 -1.2 3.6 0 0 0
0 0 0 8.5 0 0
0 0 0 0 8.9 0
0 0 0 0 0 29.5
Shear Modulus GV
80 GPa
Bulk Modulus KV
151 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
69 GPa
Bulk Modulus KVRH
149 GPa
Elastic Anisotropy
1.99
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.61 0.00 0.00
0.00 6.35 0.00
0.00 0.00 7.98
Dielectric Tensor εij (total)
12.92 0.00 0.00
0.00 12.95 0.00
0.00 0.00 48.14
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.98
Polycrystalline dielectric constant εpoly
(total)
24.67
Refractive Index n
2.64
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InAgS2 (mp-676113) 0.1993 0.207 3
Li4CrO5 (mp-770688) 0.6001 0.021 3
Li2CrO3 (mp-769794) 0.4932 0.007 3
HfMgN2 (mp-1029834) 0.0416 0.000 3
MgTiN2 (mp-1029702) 0.1802 0.023 3
Li2AlFeO4 (mp-772430) 0.4314 0.040 4
Li4Ti3VO8 (mp-763707) 0.3185 0.102 4
LiFe5O5F (mp-766142) 0.2268 0.067 4
Li2MnOF2 (mp-767979) 0.2261 0.083 4
Li4VO3F2 (mp-764724) 0.5118 0.094 4
HfMg (mp-1094978) 0.2073 1.621 2
MgAl (mp-1094664) 0.2068 0.628 2
HoO (mp-974336) 0.2088 0.237 2
YN (mp-6913) 0.1989 0.087 2
AlN (mp-13178) 0.1847 0.115 2
Ba (mp-1008283) 0.2119 0.728 1
Ba (mp-1061724) 0.2084 0.728 1
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: Mg_pv Zr_sv N
Final Energy/Atom
-8.0092 eV
Corrected Energy
-128.1470 eV
-128.1470 eV = -128.1470 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • CNGMD Nitrides

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)