material

Ca(AlZn)2

ID:

mp-30175

DOI:

10.17188/1204591


Tags: Aluminium calcium manganese (2/1/2)

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
-0.292 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
3.83 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
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]
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.000 154.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.001 154.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.002 86.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.006 199.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.012 137.7
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.013 223.7
Ag (mp-124) <1 0 0> <0 0 1> 0.014 17.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.015 86.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.015 309.7
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.016 250.5
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.016 100.2
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.016 133.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.017 137.7
GaTe (mp-542812) <0 0 1> <1 0 1> 0.024 150.3
Cu (mp-30) <1 1 1> <0 0 1> 0.031 361.4
Fe3O4 (mp-19306) <1 1 1> <1 0 1> 0.037 250.5
Au (mp-81) <1 0 0> <0 0 1> 0.050 17.2
AlN (mp-661) <1 0 1> <1 0 0> 0.054 141.2
Mg (mp-153) <1 1 1> <0 0 1> 0.057 275.3
C (mp-48) <0 0 1> <0 0 1> 0.063 292.5
Bi2Se3 (mp-541837) <1 0 1> <1 0 1> 0.065 250.5
GaN (mp-804) <1 1 1> <0 0 1> 0.070 275.3
GaN (mp-804) <1 0 1> <1 1 0> 0.071 133.1
Bi2Se3 (mp-541837) <1 0 0> <1 0 1> 0.071 250.5
BN (mp-984) <1 0 0> <0 0 1> 0.071 292.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.073 120.5
AlN (mp-661) <1 1 1> <1 1 0> 0.075 199.7
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.081 300.6
TiO2 (mp-390) <1 0 1> <1 0 0> 0.084 235.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.087 361.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.099 154.9
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.099 200.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.102 86.0
TiO2 (mp-390) <1 0 0> <0 0 1> 0.103 258.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.111 223.7
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.113 141.2
Te2W (mp-22693) <0 1 0> <0 0 1> 0.120 326.9
InP (mp-20351) <1 1 0> <1 1 0> 0.125 199.7
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.127 150.3
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.140 154.9
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.146 50.1
GaN (mp-804) <1 1 0> <1 0 0> 0.147 235.3
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.148 172.1
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.154 206.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.155 154.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.156 326.9
CdS (mp-672) <0 0 1> <0 0 1> 0.157 120.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.160 47.1
CdS (mp-672) <1 0 0> <0 0 1> 0.161 86.0
Ag (mp-124) <1 1 1> <1 1 1> 0.164 206.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
109 23 48 -0 0 0
23 109 48 -0 0 0
48 48 96 0 0 0
-0 -0 0 40 0 0
0 0 0 0 40 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
11.8 0.1 -6 0 0 0
0.1 11.8 -6 0 0 0
-6 -6 16.5 0 0 0
0 0 0 24.8 0 0
0 0 0 0 24.8 0
0 0 0 0 0 24.1
Shear Modulus GV
37 GPa
Bulk Modulus KV
61 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
61 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
61 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.25

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 Zn
Final Energy/Atom
-2.6995 eV
Corrected Energy
-13.4975 eV
-13.4975 eV = -13.4975 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57550

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)