material

Sr3(AlN2)2

ID:

mp-17129

DOI:

10.17188/1192348


Tags: Tristrontium catena-tetranitridodialuminate

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
-1.176 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
4.29 g/cm3

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

Decomposes To
Stable
Band Gap
1.906 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
Pnna [52]
Hall
-P 2a 2bc
Point Group
mmm
Crystal System
orthorhombic

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]
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.001 82.9
C (mp-66) <1 1 0> <0 1 0> 0.020 179.7
InP (mp-20351) <1 1 0> <0 1 1> 0.042 248.7
Fe2O3 (mp-24972) <1 1 0> <0 1 1> 0.050 248.7
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.063 114.1
AlN (mp-661) <1 0 1> <0 1 1> 0.066 248.7
Au (mp-81) <1 1 0> <0 0 1> 0.074 171.9
Ag (mp-124) <1 1 0> <0 0 1> 0.082 171.9
CdWO4 (mp-19387) <1 0 0> <0 1 1> 0.087 248.7
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.092 239.6
PbS (mp-21276) <1 0 0> <0 1 0> 0.092 179.7
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.098 286.6
LiTaO3 (mp-3666) <1 1 0> <0 1 1> 0.111 248.7
AlN (mp-661) <1 0 0> <0 0 1> 0.115 286.6
MgO (mp-1265) <1 1 1> <0 1 1> 0.118 248.7
MgO (mp-1265) <1 0 0> <0 1 0> 0.124 179.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.158 229.3
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.164 165.8
Ag (mp-124) <1 1 1> <0 1 0> 0.168 59.9
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.169 112.7
Mg (mp-153) <1 0 1> <1 0 1> 0.178 112.7
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.182 299.5
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.184 255.3
Au (mp-81) <1 1 1> <0 1 0> 0.200 59.9
Ag (mp-124) <1 0 0> <0 0 1> 0.200 171.9
MoSe2 (mp-1634) <1 1 1> <0 1 0> 0.203 179.7
Cu (mp-30) <1 1 1> <0 1 0> 0.223 179.7
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.231 112.7
Mg (mp-153) <1 1 0> <1 1 1> 0.233 255.3
Ga2O3 (mp-886) <1 1 0> <0 1 0> 0.233 299.5
MgO (mp-1265) <1 1 0> <0 1 0> 0.237 179.7
Cu (mp-30) <1 1 0> <1 0 0> 0.238 291.3
Cu (mp-30) <1 0 0> <0 1 1> 0.243 248.7
BN (mp-984) <1 1 0> <0 1 0> 0.244 239.6
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.245 194.2
Au (mp-81) <1 0 0> <0 0 1> 0.249 171.9
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.251 239.6
C (mp-66) <1 1 1> <0 1 0> 0.262 179.7
C (mp-66) <1 0 0> <0 0 1> 0.268 286.6
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.279 179.7
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.283 59.9
GaSe (mp-1943) <0 0 1> <0 1 0> 0.293 179.7
PbS (mp-21276) <1 1 0> <0 1 1> 0.306 248.7
CdS (mp-672) <1 0 1> <0 0 1> 0.328 286.6
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.330 225.5
C (mp-48) <1 1 0> <0 0 1> 0.332 229.3
YAlO3 (mp-3792) <1 1 1> <0 1 1> 0.333 248.7
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.334 286.6
Al (mp-134) <1 0 0> <0 1 0> 0.339 239.6
SiC (mp-7631) <1 0 0> <0 0 1> 0.349 229.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
145 23 64 0 0 0
23 194 49 0 0 0
64 49 171 0 0 0
0 0 0 38 0 0
0 0 0 0 45 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
8.2 -0.2 -3 0 0 0
-0.2 5.5 -1.5 0 0 0
-3 -1.5 7.4 0 0 0
0 0 0 26.6 0 0
0 0 0 0 22.3 0
0 0 0 0 0 32.9
Shear Modulus GV
48 GPa
Bulk Modulus KV
87 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
85 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: N Al Sr_sv
Final Energy/Atom
-6.1042 eV
Corrected Energy
-219.7498 eV
-219.7498 eV = -219.7498 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 74824

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)