material

Ca(AlGa)2

ID:

mp-9690

DOI:

10.17188/1313518


Tags: Calcium aluminium gallide (1/2/2)

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
-0.338 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
3.82 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaAs (mp-2534) <1 0 0> <0 0 1> 0.000 165.4
Al (mp-134) <1 0 0> <0 0 1> 0.001 147.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.005 165.4
Ge (mp-32) <1 0 0> <0 0 1> 0.006 165.4
C (mp-66) <1 0 0> <0 0 1> 0.007 165.4
C (mp-48) <1 1 1> <0 0 1> 0.009 202.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.013 147.0
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.014 236.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.027 142.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.027 142.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.030 349.2
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.031 331.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.037 73.5
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.039 220.6
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.041 133.9
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.042 253.9
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.042 275.7
Mg (mp-153) <1 0 1> <1 0 1> 0.044 152.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.044 331.3
KCl (mp-23193) <1 0 0> <0 0 1> 0.049 165.4
Mg (mp-153) <0 0 1> <1 0 0> 0.054 142.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.059 349.2
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.061 331.3
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.062 142.0
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.064 275.7
GaN (mp-804) <0 0 1> <1 0 0> 0.069 142.0
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.071 275.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.077 312.5
BN (mp-984) <1 1 1> <0 0 1> 0.079 202.2
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.082 294.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.083 18.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.089 73.5
GaN (mp-804) <1 0 0> <0 0 1> 0.093 183.8
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.096 330.9
Ni (mp-23) <1 1 1> <0 0 1> 0.099 147.0
C (mp-48) <1 0 0> <1 0 1> 0.100 253.9
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.104 239.0
Mg (mp-153) <1 0 0> <0 0 1> 0.107 183.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.109 147.0
Si (mp-149) <1 0 0> <0 0 1> 0.116 147.0
C (mp-48) <0 0 1> <0 0 1> 0.122 128.7
C (mp-48) <1 1 0> <1 0 1> 0.122 101.5
AlN (mp-661) <1 0 1> <1 0 1> 0.127 253.9
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.129 312.5
C (mp-48) <1 0 1> <0 0 1> 0.132 220.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.135 239.0
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.148 91.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.150 220.6
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.150 349.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.151 257.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
81 47 36 0 0 0
47 81 36 -0 0 0
36 36 124 -0 0 -0
0 -0 -0 32 0 0
0 0 0 0 32 -0
0 0 -0 0 -0 26
Compliance Tensor Sij (10-12Pa-1)
19.7 -10.3 -2.7 0 0 0
-10.3 19.7 -2.7 0 0 0
-2.7 -2.7 9.7 0 0 0
0 0 0 31.7 0 0
0 0 0 0 31.7 0
0 0 0 0 0 39.1
Shear Modulus GV
29 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
0.45
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 Ga_d
Final Energy/Atom
-3.4494 eV
Corrected Energy
-17.2472 eV
-17.2472 eV = -17.2472 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 300209

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)