material

CaAl4

ID:

mp-1749

DOI:

10.17188/1192533


Tags: Aluminium calcium (4/1) Aluminum calcium (4/1)

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
-0.185 eV

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

Energy Above Hull / Atom
0.013 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
2.31 g/cm3

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

Decomposes To
CaAl2 + Al
Band Gap
0.000 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.000 246.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.000 151.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.001 208.3
Cu (mp-30) <1 0 0> <0 0 1> 0.002 170.4
Mg (mp-153) <1 1 1> <0 0 1> 0.005 151.5
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.007 209.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.008 151.5
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.013 314.4
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.016 94.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.019 132.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.019 132.5
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.021 244.3
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.026 265.1
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.027 151.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.027 195.5
C (mp-48) <1 0 0> <1 1 1> 0.032 286.6
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.034 151.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.034 37.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.036 151.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.036 246.1
Al (mp-134) <1 1 1> <1 0 0> 0.038 342.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.039 195.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.043 37.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.048 151.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.048 227.2
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.049 284.0
BN (mp-984) <0 0 1> <0 0 1> 0.058 132.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.061 170.4
Si (mp-149) <1 0 0> <0 0 1> 0.068 151.5
GaN (mp-804) <1 1 1> <0 0 1> 0.071 151.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.071 18.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.072 246.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.073 151.5
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.075 342.1
SiC (mp-7631) <1 0 0> <0 0 1> 0.082 94.7
BN (mp-984) <1 0 1> <0 0 1> 0.084 302.9
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.085 71.7
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.088 321.9
Ni (mp-23) <1 1 0> <1 0 0> 0.089 244.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.106 170.4
TiO2 (mp-390) <1 0 1> <0 0 1> 0.106 321.9
Ni (mp-23) <1 1 1> <0 0 1> 0.109 151.5
LiF (mp-1138) <1 1 1> <1 0 0> 0.109 342.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.113 195.5
Al (mp-134) <1 1 0> <1 0 1> 0.123 209.6
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.127 314.4
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.137 157.2
Ga2O3 (mp-886) <0 1 0> <1 0 1> 0.140 209.6
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.141 340.8
ZnO (mp-2133) <1 0 0> <0 0 1> 0.143 189.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
86 39 33 0 0 0
39 86 33 0 0 0
33 33 135 -0 0 0
0 0 -0 25 0 0
0 0 0 0 25 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
15.2 -6 -2.2 0 0 0
-6 15.2 -2.2 0 0 0
-2.2 -2.2 8.5 0 0 0
0 0 0 40.6 0 0
0 0 0 0 40.6 0
0 0 0 0 0 38
Shear Modulus GV
29 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Al Ca_sv
Final Energy/Atom
-3.5834 eV
Corrected Energy
-17.9168 eV
-17.9168 eV = -17.9168 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 606298
  • 151189

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)