material

Ca3AlN3

ID:

mp-29596

DOI:

10.17188/1204045


Tags: Tricalcium trinitridoaluminate

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
Unknown
Formation Energy / Atom
-1.177 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
3.02 g/cm3

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

Decomposes To
Stable
Band Gap
2.457 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
GaN (mp-804) <1 0 1> <1 0 -1> 0.013 286.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.019 296.6
C (mp-48) <0 0 1> <1 1 0> 0.020 272.8
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.021 304.5
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.029 152.2
GaN (mp-804) <1 1 1> <1 0 1> 0.032 152.2
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.035 76.1
InAs (mp-20305) <1 0 0> <1 0 1> 0.035 76.1
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.039 76.1
GaP (mp-2490) <1 0 0> <1 0 1> 0.040 152.2
Mg (mp-153) <1 1 1> <1 0 1> 0.040 152.2
C (mp-48) <1 0 0> <1 0 -1> 0.044 286.1
SiC (mp-8062) <1 0 0> <1 0 1> 0.057 76.1
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.058 135.8
MgAl2O4 (mp-3536) <1 1 0> <1 0 -1> 0.064 286.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.085 339.0
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.087 181.9
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.091 339.0
Ga2O3 (mp-886) <1 0 0> <1 0 -1> 0.093 71.5
Te2Mo (mp-602) <1 1 0> <1 0 -1> 0.100 286.1
BN (mp-984) <0 0 1> <0 1 1> 0.109 240.1
Ni (mp-23) <1 1 0> <0 0 1> 0.110 211.9
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.112 302.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.115 302.5
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.116 302.5
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.123 127.1
CdSe (mp-2691) <1 0 0> <1 0 1> 0.123 76.1
CsI (mp-614603) <1 0 0> <1 0 1> 0.125 304.5
LiF (mp-1138) <1 0 0> <1 0 1> 0.137 152.2
Mg (mp-153) <1 0 0> <1 0 0> 0.140 181.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.151 339.0
GaSb (mp-1156) <1 0 0> <1 0 1> 0.154 76.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.159 211.9
Al (mp-134) <1 0 0> <0 0 1> 0.160 211.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.162 181.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.165 302.5
LaF3 (mp-905) <1 1 1> <0 1 0> 0.174 203.6
MgAl2O4 (mp-3536) <1 0 0> <1 1 1> 0.183 204.0
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.186 152.2
AlN (mp-661) <1 0 0> <0 0 1> 0.186 296.6
Au (mp-81) <1 0 0> <0 0 1> 0.188 211.9
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.189 254.2
CdS (mp-672) <1 1 0> <0 0 1> 0.190 254.2
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.194 302.5
Si (mp-149) <1 0 0> <1 0 1> 0.195 152.2
TbScO3 (mp-31119) <0 0 1> <1 0 -1> 0.196 286.1
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.197 271.5
PbSe (mp-2201) <1 0 0> <1 0 1> 0.197 76.1
Te2W (mp-22693) <0 1 0> <0 0 1> 0.201 211.9
SiC (mp-11714) <1 0 1> <0 0 1> 0.202 127.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
152 52 79 0 7 0
52 161 51 0 -7 0
79 51 164 0 -6 0
0 0 0 16 0 -7
7 -7 -6 0 62 0
0 0 0 -7 0 59
Compliance Tensor Sij (10-12Pa-1)
9.4 -1.8 -4 0 -1.7 0
-1.8 7.3 -1.4 0 0.9 0
-4 -1.4 8.5 0 1.1 0
0 0 0 66.2 0 7.8
-1.7 0.9 1.1 0 16.6 0
0 0 0 7.8 0 18
Shear Modulus GV
47 GPa
Bulk Modulus KV
93 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
93 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
93 GPa
Elastic Anisotropy
1.75
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: N Al Ca_sv
Final Energy/Atom
-5.9773 eV
Corrected Energy
-167.3657 eV
-167.3657 eV = -167.3657 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 410579

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)