material

CaAl2

ID:

mp-2404

DOI:

10.17188/1199876


Tags: Aluminium calcium (2/1) Calcium aluminide (1/2)

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
-0.330 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
2.43 g/cm3

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

Decomposes To
Stable
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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

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]
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.004 64.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.005 64.3
BN (mp-984) <1 0 1> <1 1 0> 0.007 181.7
Ni (mp-23) <1 0 0> <1 0 0> 0.008 321.3
C (mp-66) <1 0 0> <1 0 0> 0.016 64.3
InP (mp-20351) <1 0 0> <1 0 0> 0.017 321.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.020 181.7
Au (mp-81) <1 1 0> <1 1 0> 0.024 272.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.032 64.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.032 90.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.042 321.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.059 192.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.059 272.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.061 64.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.061 90.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.061 111.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.063 64.3
C (mp-48) <1 0 1> <1 0 0> 0.066 257.0
Ag (mp-124) <1 1 0> <1 1 0> 0.071 272.6
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.090 321.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.097 321.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.099 128.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.104 321.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.106 321.3
Al (mp-134) <1 0 0> <1 0 0> 0.112 64.3
Al (mp-134) <1 1 0> <1 1 0> 0.113 90.9
Al (mp-134) <1 1 1> <1 1 1> 0.113 111.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.123 64.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.126 257.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.136 321.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.140 90.9
Cu (mp-30) <1 0 0> <1 0 0> 0.146 64.3
BN (mp-984) <1 0 0> <1 0 0> 0.149 192.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.159 321.3
AlN (mp-661) <1 0 1> <1 0 0> 0.161 192.8
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.165 321.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.177 181.7
CdS (mp-672) <1 0 0> <1 0 0> 0.190 321.3
CdS (mp-672) <1 1 1> <1 0 0> 0.191 257.0
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.204 90.9
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.214 257.0
GaN (mp-804) <1 0 0> <1 0 0> 0.260 257.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.297 128.5
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.300 128.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.313 181.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.325 64.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.326 90.9
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.330 257.0
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.340 90.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.346 181.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
110 29 29 0 0 0
29 110 29 0 0 0
29 29 110 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
10.2 -2.2 -2.2 0 0 0
-2.2 10.2 -2.2 0 0 0
-2.2 -2.2 10.2 0 0 0
0 0 0 23.8 0 0
0 0 0 0 23.8 0
0 0 0 0 0 23.8
Shear Modulus GV
41 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Al Ca_sv
Final Energy/Atom
-3.4947 eV
Corrected Energy
-20.9682 eV
-20.9682 eV = -20.9682 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57530
  • 606299
  • 418966
  • 151190
  • 30213

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)