material

Al2O3

ID:

mp-32570

DOI:

10.17188/1206311


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
-3.410 eV

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

Energy Above Hull / Atom
0.032 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
3.58 g/cm3

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

Decomposes To
Al2O3
Band Gap
4.598 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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]
Ni (mp-23) <1 0 0> <0 0 1> 0.000 320.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.001 64.0
C (mp-66) <1 0 0> <0 0 1> 0.003 64.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.006 64.0
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.021 320.1
CdS (mp-672) <1 0 1> <0 1 1> 0.036 228.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.037 64.0
BaTiO3 (mp-5986) <1 0 0> <1 0 -1> 0.040 100.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.045 320.1
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.047 192.0
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.052 133.5
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.061 320.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.076 320.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.076 99.3
Al (mp-134) <1 1 0> <0 0 1> 0.084 320.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.095 64.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.098 64.0
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.106 133.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.118 320.1
C (mp-48) <1 0 1> <0 0 1> 0.143 256.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.156 64.0
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.158 320.1
CdS (mp-672) <1 0 0> <0 0 1> 0.166 320.1
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.179 320.1
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.180 256.1
GaN (mp-804) <1 0 0> <0 0 1> 0.208 256.1
InP (mp-20351) <1 0 0> <0 1 0> 0.212 284.2
BN (mp-984) <1 0 0> <0 0 1> 0.215 192.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.225 128.0
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.235 284.2
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.237 163.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.238 320.1
Al (mp-134) <1 0 0> <0 0 1> 0.250 64.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.257 256.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.264 298.0
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.266 284.2
Si (mp-149) <1 0 0> <1 0 0> 0.267 298.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.267 320.1
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.274 256.1
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.293 320.1
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.293 284.2
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.298 94.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.300 99.3
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.302 284.2
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.306 128.0
Au (mp-81) <1 0 0> <0 0 1> 0.308 320.1
Mg (mp-153) <1 0 0> <0 0 1> 0.310 256.1
PbS (mp-21276) <1 0 0> <0 1 0> 0.318 284.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.331 320.1
AlN (mp-661) <1 0 1> <0 0 1> 0.334 192.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
270 153 149 0 -15 0
153 301 148 0 -1 0
149 148 305 0 -15 0
0 0 0 158 0 -9
-15 -1 -15 0 148 0
0 0 0 -9 0 147
Compliance Tensor Sij (10-12Pa-1)
6 -2.1 -1.9 0 0.4 0
-2.1 5.1 -1.5 0 -0.3 0
-1.9 -1.5 4.9 0 0.3 0
0 0 0 6.4 0 0.4
0.4 -0.3 0.3 0 6.8 0
0 0 0 0.4 0 6.8
Shear Modulus GV
119 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
103 GPa
Bulk Modulus KR
196 GPa
Shear Modulus GVRH
111 GPa
Bulk Modulus KVRH
197 GPa
Elastic Anisotropy
0.79
Poisson's Ratio
0.26

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li4Co7(OF7)2 (mp-849401) 0.3169 0.062 4
Li4Ni7(OF7)2 (mp-868357) 0.3186 0.066 4
Li4Co7O3F13 (mp-764264) 0.3436 0.081 4
Li4Fe7(OF7)2 (mp-764476) 0.2824 0.063 4
Li4Fe7(OF7)2 (mp-764675) 0.3419 0.043 4
Fe43O64 (mp-705779) 0.2578 0.088 2
Fe2O3 (mp-705773) 0.2704 0.193 2
Al2O3 (mp-759943) 0.0789 0.033 2
Fe21O32 (mp-698578) 0.3337 0.716 2
Fe2O3 (mp-705547) 0.3586 0.171 2
Al5(NiO4)3 (mvc-11911) 0.2396 0.086 3
Al5(CoO4)3 (mvc-13349) 0.2411 0.074 3
Al5(FeO4)3 (mvc-14250) 0.2276 0.148 3
Al11NO15 (mp-675682) 0.1849 0.042 3
Ga11NO15 (mp-676333) 0.1820 0.044 3
Li4Mn3Cu2Sb3O16 (mp-775072) 0.5681 0.098 5
Li10Mg12Fe(PO4)12 (mp-850147) 0.5013 0.003 5
Li7Fe7P6(O8F)3 (mp-997551) 0.5484 0.023 5
Li7V7P6(O8F)3 (mp-763895) 0.5405 0.022 5
Li7Mn7P6(O8F)3 (mp-763896) 0.5718 0.032 5
Li2Mg2MnFe(PO4)4 (mp-849669) 0.7207 0.010 6
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
32
U Values
--
Pseudopotentials
VASP PAW: Al O
Final Energy/Atom
-7.4490 eV
Corrected Energy
-314.8168 eV
-314.8168 eV = -297.9619 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)