material

Ca(InN)2

ID:

mp-1029479


Tags: CNGMD Nitrides

Material Details

Final Magnetic Moment
0.001 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
-0.444 eV

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

Energy Above Hull / Atom
0.012 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
6.09 g/cm3

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

Decomposes To
CaN2 + In
Band Gap
0.548 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]
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.004 268.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.005 195.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.020 195.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.022 195.9
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.026 329.9
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.030 246.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.036 123.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.037 123.7
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.038 246.8
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.042 288.6
InP (mp-20351) <1 0 0> <1 1 0> 0.044 141.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.047 134.0
Al (mp-134) <1 1 1> <0 0 1> 0.064 195.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.065 278.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.083 319.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.087 278.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.092 154.6
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.111 340.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.118 216.5
InAs (mp-20305) <1 1 1> <0 0 1> 0.125 195.9
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.137 329.9
AlN (mp-661) <1 0 0> <1 1 1> 0.140 141.7
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.140 278.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.144 30.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.146 195.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.146 195.9
KCl (mp-23193) <1 1 0> <0 0 1> 0.150 288.6
TiO2 (mp-390) <1 0 0> <0 0 1> 0.150 185.6
BN (mp-984) <0 0 1> <0 0 1> 0.154 72.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.155 206.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.159 123.7
Au (mp-81) <1 1 0> <0 0 1> 0.162 123.7
TiO2 (mp-390) <1 1 1> <0 0 1> 0.167 216.5
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.167 319.6
SiC (mp-11714) <1 0 1> <0 0 1> 0.170 257.7
Te2W (mp-22693) <0 1 1> <0 0 1> 0.181 288.6
C (mp-48) <0 0 1> <0 0 1> 0.182 134.0
Al (mp-134) <1 1 0> <0 0 1> 0.184 206.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.195 185.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.209 154.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.209 288.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.212 72.2
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.213 288.6
Ag (mp-124) <1 1 0> <0 0 1> 0.213 123.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.214 134.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.217 134.0
Mg (mp-153) <1 0 1> <0 0 1> 0.222 206.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.224 72.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.228 319.6
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.231 340.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
201 62 35 21 0 0
62 201 35 -21 0 0
35 35 157 0 0 0
21 -21 0 -7 0 0
0 0 0 0 -7 21
0 0 0 0 21 69
Compliance Tensor Sij (10-12Pa-1)
3.9 0.1 -0.9 11.1 0 0
0.1 3.9 -0.9 -11.1 0 0
-0.9 -0.9 6.8 0 0 0
11.1 -11.1 0 -73.5 0 0
0 0 0 0 -73.5 22.2
0 0 0 0 22.2 7.7
Shear Modulus GV
39 GPa
Bulk Modulus KV
92 GPa
Shear Modulus GR
-43 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
-2 GPa
Bulk Modulus KVRH
90 GPa
Elastic Anisotropy
-9.58
Poisson's Ratio
0.51

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
13.37 0.00 -0.31
0.00 16.55 0.00
-0.31 0.00 36.76
Dielectric Tensor εij (total)
28.66 0.00 0.24
0.00 27.00 0.00
0.24 0.00 47.55
Polycrystalline dielectric constant εpoly
(electronic contribution)
22.22
Polycrystalline dielectric constant εpoly
(total)
34.40
Refractive Index n
4.71
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GeTe7As4 (mp-8645) 0.3367 0.011 3
Bi2TeSe2 (mp-31406) 0.3733 0.038 3
Ge2Sb2Te5 (mp-3534) 0.2593 0.023 3
Ge(Te2As)2 (mp-14790) 0.3736 0.000 3
Ge3(BiTe3)2 (mp-540687) 0.2964 0.023 3
Li2VO2F (mp-763844) 0.7048 0.131 4
Li2VO2F (mp-763174) 0.6916 0.150 4
Li2VO2F (mp-763175) 0.6775 0.174 4
In2Se3 (mp-1017565) 0.3052 0.051 2
BiSe (mp-27902) 0.2917 0.006 2
Bi3Se4 (mp-542615) 0.2497 0.032 2
In3Te4 (mp-541885) 0.2657 0.068 2
Bi2Se3 (mp-541837) 0.2962 0.000 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: Ca_sv In_d N
Final Energy/Atom
-5.1252 eV
Corrected Energy
-25.6260 eV
-25.6260 eV = -25.6260 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)