material

SrAl9Co2

ID:

mp-16491

DOI:

10.17188/1191902


Tags: Aluminium cobalt strontium (9/2/1)

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
-0.407 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
3.51 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
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%)

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]
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.008 247.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.012 214.4
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.019 278.5
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.023 214.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.032 214.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.033 61.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.035 154.7
Au (mp-81) <1 0 0> <1 0 0> 0.035 278.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.037 61.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.037 154.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.039 154.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.039 214.4
Ag (mp-124) <1 1 0> <1 1 0> 0.045 268.0
C (mp-66) <1 1 1> <1 0 1> 0.050 311.9
Ag (mp-124) <1 0 0> <1 0 0> 0.051 278.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.051 247.5
Ni (mp-23) <1 0 0> <1 0 0> 0.052 61.9
GaP (mp-2490) <1 0 0> <1 1 0> 0.055 214.4
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.059 311.9
CdS (mp-672) <1 0 0> <1 1 1> 0.061 228.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.071 154.7
KCl (mp-23193) <1 1 1> <1 1 0> 0.075 214.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.076 309.4
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.081 214.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.083 61.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.085 162.5
Au (mp-81) <1 1 0> <1 1 0> 0.088 268.0
Mg (mp-153) <1 0 0> <1 0 0> 0.088 247.5
Mg (mp-153) <0 0 1> <0 0 1> 0.099 216.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.100 154.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.106 304.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.111 304.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.113 154.7
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.121 304.8
Si (mp-149) <1 1 0> <1 1 0> 0.132 214.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.134 162.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.139 214.4
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.150 340.4
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.163 311.9
C (mp-48) <1 0 0> <1 0 0> 0.167 154.7
GaN (mp-804) <0 0 1> <1 0 0> 0.168 278.5
Au (mp-81) <1 1 1> <1 1 0> 0.172 214.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.185 162.5
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.200 311.9
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.204 278.5
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.222 214.4
InP (mp-20351) <1 0 0> <1 0 0> 0.242 278.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.246 340.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.247 340.4
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.257 214.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
157 54 41 0 0 0
54 157 41 0 0 0
41 41 158 0 0 0
0 0 0 69 0 0
0 0 0 0 69 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
7.5 -2.3 -1.4 0 0 0
-2.3 7.5 -1.4 0 0 0
-1.4 -1.4 7 0 0 0
0 0 0 14.5 0 0
0 0 0 0 14.5 0
0 0 0 0 0 19.6
Shear Modulus GV
60 GPa
Bulk Modulus KV
83 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Al Co Sr_sv
Final Energy/Atom
-4.5430 eV
Corrected Energy
-54.5157 eV
-54.5157 eV = -54.5157 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57633

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)