material

NaAlO2

ID:

mp-7748

DOI:

10.17188/1302667


Tags: Sodium aluminium oxide - alpha, LT

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
-2.885 eV

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

Energy Above Hull / Atom
0.065 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
3.49 g/cm3

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

Decomposes To
NaAlO2
Band Gap
4.729 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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BN (mp-984) <0 0 1> <0 0 1> 0.000 21.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.001 21.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.002 196.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.002 94.7
CdS (mp-672) <0 0 1> <0 0 1> 0.006 138.4
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.009 233.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.015 116.5
BN (mp-984) <1 0 1> <0 0 1> 0.019 80.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.019 94.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.021 225.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.025 284.0
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.033 225.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.034 94.7
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.036 116.5
TePb (mp-19717) <1 1 1> <0 0 1> 0.036 225.8
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.038 269.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.038 116.5
TiO2 (mp-390) <1 1 1> <1 0 0> 0.038 326.6
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.039 87.4
Ge (mp-32) <1 0 0> <0 0 1> 0.039 233.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.043 152.9
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.044 279.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.045 29.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.049 182.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.050 51.0
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.053 87.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.054 196.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.057 51.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.059 65.5
GaAs (mp-2534) <1 0 0> <0 0 1> 0.064 233.0
SiC (mp-11714) <1 1 0> <1 1 0> 0.064 161.6
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.065 279.9
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.066 152.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.067 138.4
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.070 87.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.073 65.5
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.073 233.0
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.075 279.9
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.081 247.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.081 225.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.082 138.4
AlN (mp-661) <1 1 0> <1 1 0> 0.084 80.8
SiC (mp-11714) <1 1 1> <1 0 0> 0.085 326.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.087 21.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.091 233.0
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.092 279.9
GaSe (mp-1943) <1 0 1> <0 0 1> 0.097 138.4
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.097 233.0
InP (mp-20351) <1 1 1> <0 0 1> 0.099 182.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.100 225.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
313 91 38 -0 -0 0
91 313 38 0 0 0
38 38 255 0 -0 0
-0 0 0 68 0 0
-0 0 -0 0 68 -0
0 0 0 0 -0 111
Compliance Tensor Sij (10-12Pa-1)
3.5 -1 -0.4 0 0 0
-1 3.5 -0.4 0 0 0
-0.4 -0.4 4 0 0 0
0 0 0 14.8 0 0
0 0 0 0 14.8 0.1
0 0 0 0 0.1 9
Shear Modulus GV
97 GPa
Bulk Modulus KV
135 GPa
Shear Modulus GR
90 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: O Na_pv Al
Final Energy/Atom
-6.2664 eV
Corrected Energy
-26.4700 eV
-26.4700 eV = -25.0654 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 22216

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)