material

Ca3Al3N5

ID:

mp-1029921


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
-1.359 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
3.03 g/cm3

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

Decomposes To
Stable
Band Gap
2.607 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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]
Cu (mp-30) <1 1 1> <1 -1 1> 0.009 227.0
ZnO (mp-2133) <0 0 1> <0 1 1> 0.010 140.2
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.016 140.2
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.024 156.7
BN (mp-984) <0 0 1> <1 0 -1> 0.029 114.6
KTaO3 (mp-3614) <1 0 0> <0 1 -1> 0.031 48.8
ZnO (mp-2133) <1 1 1> <0 0 1> 0.032 157.1
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.035 274.9
GaN (mp-804) <0 0 1> <1 -1 -1> 0.035 225.7
Fe2O3 (mp-24972) <0 0 1> <1 -1 1> 0.036 227.0
NaCl (mp-22862) <1 0 0> <0 1 -1> 0.037 97.6
Al (mp-134) <1 0 0> <0 1 -1> 0.038 48.8
Fe3O4 (mp-19306) <1 0 0> <0 1 -1> 0.042 146.4
LiGaO2 (mp-5854) <0 1 0> <1 0 -1> 0.043 229.3
Al (mp-134) <1 1 1> <0 1 1> 0.048 140.2
Cu (mp-30) <1 0 0> <0 1 -1> 0.050 195.2
BN (mp-984) <1 1 1> <0 0 1> 0.053 235.7
KCl (mp-23193) <1 0 0> <0 1 -1> 0.055 243.9
WS2 (mp-224) <1 0 0> <0 0 1> 0.058 314.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.068 220.5
MgO (mp-1265) <1 0 0> <0 1 -1> 0.078 146.4
NaCl (mp-22862) <1 1 0> <0 0 1> 0.081 274.9
TiO2 (mp-390) <0 0 1> <0 1 -1> 0.083 146.4
AlN (mp-661) <0 0 1> <1 1 1> 0.083 101.2
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.085 220.5
ZrO2 (mp-2858) <0 1 1> <0 1 -1> 0.085 195.2
MgF2 (mp-1249) <1 0 1> <0 1 -1> 0.085 292.7
CdWO4 (mp-19387) <1 1 0> <1 1 -1> 0.088 286.1
Ag (mp-124) <1 0 0> <0 1 0> 0.090 137.6
C (mp-48) <0 0 1> <1 0 1> 0.107 153.3
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.108 183.5
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.112 202.4
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.120 275.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.123 220.5
GdScO3 (mp-5690) <1 1 0> <0 1 -1> 0.129 195.2
Ni (mp-23) <1 1 1> <0 1 1> 0.132 210.3
Au (mp-81) <1 0 0> <0 1 0> 0.138 137.6
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.140 110.3
ZnSe (mp-1190) <1 0 0> <0 1 -1> 0.146 97.6
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.147 275.6
PbS (mp-21276) <1 0 0> <0 1 -1> 0.149 146.4
BaTiO3 (mp-5986) <0 0 1> <0 1 -1> 0.150 48.8
CdS (mp-672) <1 0 0> <1 0 1> 0.154 230.0
TeO2 (mp-2125) <0 0 1> <0 1 -1> 0.169 97.6
AlN (mp-661) <1 0 0> <1 -1 1> 0.173 302.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.174 117.8
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.193 274.9
GaAs (mp-2534) <1 0 0> <0 1 -1> 0.195 97.6
Ga2O3 (mp-886) <1 0 0> <1 -1 0> 0.197 128.8
C (mp-66) <1 0 0> <0 1 -1> 0.198 195.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
188 80 69 -7 -42 4
80 197 67 -7 -7 -18
69 67 220 11 3 23
-7 -7 11 59 11 -24
-42 -7 3 11 71 -6
4 -18 23 -24 -6 66
Compliance Tensor Sij (10-12Pa-1)
8.1 -2.5 -1.8 0 4.6 -0.2
-2.5 7.1 -1.9 2.5 -0.8 3.6
-1.8 -1.9 6.2 -2.9 -1.3 -3.7
0 2.5 -2.9 22.3 -2.4 9.6
4.6 -0.8 -1.3 -2.4 17.1 0.5
-0.2 3.6 -3.7 9.6 0.5 20.9
Shear Modulus GV
65 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
111 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
113 GPa
Elastic Anisotropy
1.37
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.31 0.06 0.01
0.06 5.21 0.06
0.01 0.06 5.23
Dielectric Tensor εij (total)
18.97 -1.26 0.69
-1.26 18.67 0.66
0.69 0.66 13.65
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.25
Polycrystalline dielectric constant εpoly
(total)
17.10
Refractive Index n
2.29
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg2SiO4 (mp-675215) 0.4779 0.195 3
Sr3Ga3N5 (mp-570971) 0.1748 0.000 3
Na3FeO3 (mp-566513) 0.5341 0.000 3
Sr3Al3N5 (mp-1029733) 0.3116 0.000 3
Ba3(ClO)2 (mp-779498) 0.5285 0.047 3
Cs2K2Cd3O5 (mp-650532) 0.4477 0.000 4
K2Ag6Sn3S10 (mp-559880) 0.5455 0.000 4
K2NaTlO3 (mp-560950) 0.5343 0.000 4
Sr2Y2Sn2O7 (mvc-3361) 0.5598 0.268 4
Li5Fe(SiO4)2 (mp-762827) 0.5676 0.227 4
Cu11S16 (mp-675278) 0.6547 0.237 2
In4Te3 (mp-617281) 0.6059 0.000 2
LiP5 (mp-32760) 0.6809 0.099 2
In4Se3 (mp-19932) 0.6218 0.027 2
Tl4S3 (mp-2753) 0.6357 0.009 2
Na2LiVPO6 (mp-763825) 0.6640 0.094 5
Li4Nb2Fe3Te3O16 (mp-765556) 0.6501 0.092 5
Sr2AlGaCo2O7 (mvc-3397) 0.5481 0.146 5
Sr2AlGaFe2O7 (mvc-13325) 0.5139 0.108 5
LiCaMgSiN3 (mp-1020108) 0.6456 0.004 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: Ca_sv Al N
Final Energy/Atom
-6.5427 eV
Corrected Energy
-143.9403 eV
-143.9403 eV = -143.9403 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)