material

CaAl2O4

ID:

mp-559390

DOI:

10.17188/1270839


Tags: High pressure experimental phase Calcium dialuminate - metastable

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
Non-magnetic
Formation Energy / Atom
-3.459 eV

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

Energy Above Hull / Atom
0.009 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
2.84 g/cm3

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

Decomposes To
Ca11Al14O32 + CaAl4O7
Band Gap
4.190 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
P63 [173]
Hall
P 6c
Point Group
6
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

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%)

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]
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.002 251.1
BN (mp-984) <0 0 1> <0 0 1> 0.004 202.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.005 202.8
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.009 251.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.009 202.8
Cu (mp-30) <1 1 1> <0 0 1> 0.012 67.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.018 202.8
Mg (mp-153) <0 0 1> <0 0 1> 0.018 270.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.022 67.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.027 67.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.028 67.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.028 270.5
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.037 297.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.041 67.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.043 251.1
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.043 217.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.048 270.5
CdSe (mp-2691) <1 1 0> <1 0 0> 0.049 217.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.053 270.5
GaSb (mp-1156) <1 1 0> <1 0 0> 0.053 217.4
SiC (mp-8062) <1 1 0> <1 0 0> 0.053 217.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.054 270.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.055 289.9
Al (mp-134) <1 1 0> <1 0 1> 0.055 297.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.060 67.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.061 67.6
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.062 217.4
PbSe (mp-2201) <1 1 0> <1 0 0> 0.062 217.4
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.064 217.4
Te2W (mp-22693) <0 1 0> <0 0 1> 0.066 270.5
InAs (mp-20305) <1 1 0> <1 0 0> 0.070 217.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.074 289.9
C (mp-66) <1 1 0> <0 0 1> 0.078 270.5
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.081 251.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.091 270.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.097 67.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.098 67.6
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.102 251.1
C (mp-48) <0 0 1> <1 0 0> 0.105 217.4
CdS (mp-672) <1 0 1> <1 0 0> 0.110 289.9
BN (mp-984) <1 1 0> <0 0 1> 0.116 67.6
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.124 217.4
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.145 217.4
Te2W (mp-22693) <0 1 1> <1 0 0> 0.149 289.9
CdS (mp-672) <0 0 1> <0 0 1> 0.154 202.8
C (mp-66) <1 1 1> <0 0 1> 0.156 67.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.157 145.0
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.159 251.1
GaN (mp-804) <1 0 1> <1 0 0> 0.165 289.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.176 67.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
160 72 34 0 0 0
72 160 34 0 0 0
34 34 107 0 0 0
0 0 0 37 0 0
0 0 0 0 37 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
8.0 -3.3 -1.5 0.0 0.0 0.0
-3.3 8.0 -1.5 -0.0 0.0 0.0
-1.5 -1.5 10.3 0.0 0.0 -0.0
0.0 0.0 0.0 27.2 0.0 -0.0
0.0 -0.0 0.0 0.0 27.2 -0.0
0.0 0.0 -0.0 -0.0 -0.0 22.7
Shear Modulus GV
43 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
73 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na4Ge9O20 (mp-3153) 0.6263 0.000 3
AlPdO3 (mp-776116) 0.5928 0.156 3
CaAl2O4 (mp-2963) 0.6287 0.001 3
MgGeO3 (mp-4575) 0.6258 0.001 3
SrAl2O4 (mp-5492) 0.3925 0.006 3
NaZnAsO4 (mp-6566) 0.3428 0.003 4
LiSiBiO4 (mp-766374) 0.5509 0.064 4
LiV(GeO3)2 (mp-566658) 0.5497 0.000 4
LiCr(GeO3)2 (mp-25742) 0.5585 0.000 4
NaGaSiO4 (mp-560632) 0.3059 0.000 4
MoO2 (mvc-6944) 0.7470 0.289 2
MgTi2Be3(SiO4)3 (mvc-10530) 0.3850 0.202 5
Ti2Be3Zn(SiO4)3 (mvc-10526) 0.4638 0.238 5
CaTi2Be3(SiO4)3 (mvc-10776) 0.3907 0.156 5
CaBe3Co2(SiO4)3 (mvc-160) 0.6220 0.015 5
CaMn2Be3(SiO4)3 (mp-19548) 0.6564 0.000 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 O
Final Energy/Atom
-7.2377 eV
Corrected Energy
-320.8364 eV
-320.8364 eV = -303.9815 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 157457
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium dialuminate - metastable

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)