material

Al2CoOs

ID:

mp-984352

DOI:

10.17188/1316564


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
Non-magnetic
Formation Energy / Atom
-0.497 eV

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

Energy Above Hull / Atom
0.016 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
9.73 g/cm3

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

Decomposes To
Al2Os + Os + AlCo
Band Gap
0.534 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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]
LaF3 (mp-905) <0 0 1> <1 1 1> 0.001 181.8
GaN (mp-804) <0 0 1> <1 1 1> 0.004 242.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.008 279.8
Cu (mp-30) <1 1 0> <1 1 0> 0.009 148.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.009 314.8
Ni (mp-23) <1 1 0> <1 1 0> 0.010 296.8
GaN (mp-804) <1 0 1> <1 0 0> 0.014 209.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.019 60.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.020 279.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.023 174.9
Au (mp-81) <1 0 0> <1 0 0> 0.025 35.0
Au (mp-81) <1 1 0> <1 1 0> 0.026 49.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.027 296.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.036 174.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.056 314.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.057 174.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.061 174.9
Al (mp-134) <1 0 0> <1 0 0> 0.075 279.8
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.090 302.9
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.097 60.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.097 174.9
Ag (mp-124) <1 0 0> <1 0 0> 0.098 35.0
Ag (mp-124) <1 1 0> <1 1 0> 0.102 49.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.107 242.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.108 314.8
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.108 148.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.110 181.8
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.114 346.3
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.122 148.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.124 314.8
GaTe (mp-542812) <1 0 0> <1 1 1> 0.134 181.8
CdS (mp-672) <0 0 1> <1 1 1> 0.134 60.6
AlN (mp-661) <1 1 1> <1 1 0> 0.142 197.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.155 279.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.156 279.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.157 174.9
AlN (mp-661) <1 0 1> <1 1 0> 0.158 247.3
WS2 (mp-224) <0 0 1> <1 1 0> 0.162 247.3
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.162 247.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.180 174.9
Mg (mp-153) <1 0 1> <1 0 0> 0.186 209.9
Mg (mp-153) <0 0 1> <1 1 0> 0.186 247.3
InP (mp-20351) <1 0 0> <1 0 0> 0.191 35.0
InP (mp-20351) <1 1 0> <1 1 0> 0.199 49.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.201 314.8
InP (mp-20351) <1 1 1> <1 1 1> 0.202 60.6
AlN (mp-661) <1 1 0> <1 1 0> 0.204 296.8
ZnO (mp-2133) <1 0 0> <1 1 0> 0.210 346.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.219 139.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.232 346.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
316 142 142 0 0 0
142 316 142 0 0 0
142 142 316 0 0 0
0 0 0 126 0 0
0 0 0 0 126 0
0 0 0 0 0 126
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.4 -1.4 0 0 0
-1.4 4.4 -1.4 0 0 0
-1.4 -1.4 4.4 0 0 0
0 0 0 7.9 0 0
0 0 0 0 7.9 0
0 0 0 0 0 7.9
Shear Modulus GV
110 GPa
Bulk Modulus KV
200 GPa
Shear Modulus GR
107 GPa
Bulk Modulus KR
200 GPa
Shear Modulus GVRH
109 GPa
Bulk Modulus KVRH
200 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
112
U Values
--
Pseudopotentials
VASP PAW: Al Co Os_pv
Final Energy/Atom
-6.9524 eV
Corrected Energy
-27.8097 eV
-27.8097 eV = -27.8097 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)