material

CaZrN2

ID:

mp-1029267


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
-1.677 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
4.89 g/cm3

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

Decomposes To
Stable
Band Gap
0.421 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.000 125.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.001 182.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.001 28.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.004 298.1
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.004 115.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.005 67.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.009 9.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.009 9.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.015 125.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.018 182.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.018 182.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.021 67.3
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.022 153.9
BN (mp-984) <0 0 1> <0 0 1> 0.025 38.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.026 182.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.034 230.8
CdS (mp-672) <0 0 1> <0 0 1> 0.038 182.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.042 115.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.042 115.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.042 67.3
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.054 211.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.056 96.2
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.071 269.3
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.073 125.0
InP (mp-20351) <1 1 1> <0 0 1> 0.076 182.7
GaN (mp-804) <0 0 1> <0 0 1> 0.078 115.4
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.080 115.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.083 153.9
Cu (mp-30) <1 1 1> <0 0 1> 0.084 67.3
Si (mp-149) <1 1 1> <0 0 1> 0.092 153.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.102 96.2
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.105 259.6
Mg (mp-153) <0 0 1> <0 0 1> 0.112 115.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.144 240.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.157 281.4
C (mp-66) <1 1 1> <0 0 1> 0.171 67.3
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.174 86.5
InP (mp-20351) <1 0 0> <1 0 0> 0.181 281.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.194 269.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.200 67.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.201 240.4
C (mp-66) <1 0 0> <0 0 1> 0.204 201.9
Te2W (mp-22693) <0 1 0> <0 0 1> 0.205 269.3
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.206 182.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.208 182.7
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.222 182.7
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.222 259.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.223 38.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.227 67.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.228 67.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
351 82 68 2 0 0
82 351 68 -2 0 0
68 68 324 0 0 0
2 -2 0 107 0 0
0 0 0 0 107 2
0 0 0 0 2 134
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.6 -0.5 -0.1 0 0
-0.6 3.1 -0.5 0.1 0 0
-0.5 -0.5 3.3 0 0 0
-0.1 0.1 0 9.3 0 0
0 0 0 0 9.3 -0.1
0 0 0 0 -0.1 7.4
Shear Modulus GV
124 GPa
Bulk Modulus KV
163 GPa
Shear Modulus GR
122 GPa
Bulk Modulus KR
162 GPa
Shear Modulus GVRH
123 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.20

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
11.70 0.00 0.00
0.00 11.70 0.00
0.00 0.00 8.92
Dielectric Tensor εij (total)
144.08 0.00 -0.00
0.00 144.08 0.00
-0.00 0.00 36.20
Polycrystalline dielectric constant εpoly
(electronic contribution)
10.77
Polycrystalline dielectric constant εpoly
(total)
108.12
Refractive Index n
3.28
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaEuO2 (mp-754392) 0.0726 0.030 3
EuYO2 (mp-769167) 0.0411 0.099 3
LiAlO2 (mp-8001) 0.0452 0.016 3
NaInO2 (mp-5175) 0.0474 0.000 3
Sr2HN (mp-690794) 0.0679 0.000 3
Li4Cr3GaO8 (mp-770277) 0.1875 0.040 4
Li4Cr3FeO8 (mp-770303) 0.1796 0.585 4
Li3Cr2FeO6 (mp-773312) 0.1886 0.676 4
Li2CoO2F (mp-764063) 0.1390 0.000 4
Li4Cr3FeO8 (mp-769755) 0.1783 0.502 4
Bi2Te3 (mp-568390) 0.2009 0.248 2
In2Se3 (mp-1068548) 0.2358 0.530 2
VO (mp-714885) 0.3652 0.018 2
In2Se3 (mp-20830) 0.2567 0.530 2
Sb2Te3 (mp-1080789) 0.3578 0.129 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.5449 0.139 5
Hg (mp-982872) 0.4161 0.020 1
Sb (mp-632286) 0.4604 0.059 1
Se (mp-7755) 0.4901 0.181 1
Te (mp-10654) 0.4840 0.047 1
Te (mp-105) 0.4201 0.047 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: Ca_sv Zr_sv N
Final Energy/Atom
-8.2902 eV
Corrected Energy
-33.8828 eV
Uncorrected energy = -33.1608 eV Composition-based energy adjustment (-0.361 eV/atom x 2.0 atoms) = -0.7220 eV Corrected energy = -33.8828 eV

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)