material

CaAl9Co2

ID:

mp-11350

DOI:

10.17188/1187755


Tags: Aluminum calcium cobalt (9/1/2)

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
-0.381 eV

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

Energy Above Hull / Atom
0.004 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
3.20 g/cm3

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

Decomposes To
Al + Ca(Al4Co)2
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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
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 ↑ ↓

  • 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]
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.002 211.0
Si (mp-149) <1 1 0> <1 1 0> 0.003 211.0
GaSb (mp-1156) <1 0 0> <1 0 1> 0.008 309.7
PbSe (mp-2201) <1 0 0> <1 0 1> 0.010 309.7
CdSe (mp-2691) <1 0 0> <1 0 1> 0.012 309.7
CsI (mp-614603) <1 1 0> <1 1 0> 0.024 263.8
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.043 301.8
WS2 (mp-224) <0 0 1> <1 0 0> 0.047 274.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.047 274.1
GaP (mp-2490) <1 0 0> <1 1 0> 0.057 211.0
Mg (mp-153) <0 0 1> <1 0 0> 0.069 274.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.071 161.8
Si (mp-149) <1 0 0> <1 1 0> 0.075 211.0
C (mp-66) <1 1 1> <1 0 0> 0.077 243.7
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.078 243.7
GaN (mp-804) <1 0 1> <1 0 0> 0.079 365.5
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.079 211.0
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.085 211.0
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.089 309.7
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.089 274.1
GaSe (mp-1943) <0 0 1> <1 0 0> 0.093 152.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.094 60.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.096 211.0
InAs (mp-20305) <1 0 0> <1 0 1> 0.104 309.7
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.126 211.0
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.131 91.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.136 211.0
GaN (mp-804) <0 0 1> <1 0 0> 0.141 274.1
Au (mp-81) <1 1 1> <1 1 0> 0.142 211.0
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.146 226.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.149 263.8
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.151 91.4
Ag (mp-124) <1 1 1> <1 1 0> 0.158 211.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.161 121.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.161 161.8
KCl (mp-23193) <1 1 1> <1 1 0> 0.169 211.0
BN (mp-984) <0 0 1> <1 0 1> 0.175 185.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.182 161.8
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.188 243.7
Ni (mp-23) <1 0 0> <1 0 0> 0.196 60.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.197 269.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.199 243.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.200 215.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.204 211.0
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.211 158.3
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.217 91.4
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.226 211.0
Ni (mp-23) <1 1 0> <1 0 0> 0.228 274.1
Ag (mp-124) <1 1 0> <1 1 0> 0.232 263.8
Cu (mp-30) <1 1 1> <0 0 1> 0.233 161.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 61 44 0 0 0
61 158 44 0 0 0
44 44 148 0 0 0
0 0 0 64 0 0
0 0 0 0 64 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
7.8 -2.6 -1.5 0 0 0
-2.6 7.8 -1.5 0 0 0
-1.5 -1.5 7.6 0 0 0
0 0 0 15.6 0 0
0 0 0 0 15.6 0
0 0 0 0 0 20.7
Shear Modulus GV
56 GPa
Bulk Modulus KV
85 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
84 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
85 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Al Ca_sv Co
Final Energy/Atom
-4.5438 eV
Corrected Energy
-54.5254 eV
-54.5254 eV = -54.5254 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 57535

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)