material

Al13Os4

ID:

mp-567929

DOI:

10.17188/1274135


Tags: Aluminium osmium (13/4)

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
-0.449 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
6.98 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.026 129.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.027 129.0
C (mp-48) <1 1 0> <1 0 0> 0.054 33.2
GaN (mp-804) <0 0 1> <1 0 1> 0.055 188.8
WS2 (mp-224) <0 0 1> <1 0 1> 0.057 283.2
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.057 283.2
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.072 283.2
Mg (mp-153) <1 0 0> <0 1 0> 0.078 249.3
AlN (mp-661) <1 0 1> <1 0 0> 0.080 265.3
GaSe (mp-1943) <0 0 1> <1 0 0> 0.094 265.3
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.103 249.3
Mg (mp-153) <0 0 1> <1 0 1> 0.105 283.2
PbS (mp-21276) <1 1 1> <1 0 1> 0.105 188.8
C (mp-48) <1 1 1> <1 0 -1> 0.113 67.6
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.114 124.6
Te2W (mp-22693) <1 0 1> <1 0 -1> 0.115 202.9
InP (mp-20351) <1 1 0> <0 0 1> 0.115 150.2
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.115 225.4
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.151 225.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.154 232.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.155 232.1
BN (mp-984) <1 0 1> <1 0 -1> 0.157 202.9
Mg (mp-153) <1 0 1> <1 0 0> 0.159 298.4
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.159 257.9
SiC (mp-8062) <1 0 0> <0 1 0> 0.171 249.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.182 298.4
Si (mp-149) <1 0 0> <1 0 0> 0.183 298.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.193 364.8
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.196 124.6
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.197 364.8
ZnO (mp-2133) <1 0 0> <1 0 0> 0.214 265.3
CsI (mp-614603) <1 0 0> <0 1 0> 0.243 124.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.260 257.9
CdS (mp-672) <0 0 1> <1 0 0> 0.263 364.8
Te2W (mp-22693) <0 0 1> <0 0 1> 0.266 225.4
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.280 257.9
DyScO3 (mp-31120) <1 1 0> <0 1 0> 0.283 124.6
SiC (mp-11714) <1 1 0> <1 0 0> 0.284 165.8
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.309 249.3
Au (mp-81) <1 1 0> <0 0 1> 0.310 75.1
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.334 249.3
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.334 265.3
C (mp-48) <1 0 0> <1 0 0> 0.337 132.6
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.342 265.3
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.345 265.3
C (mp-66) <1 1 1> <1 1 1> 0.349 156.4
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.361 94.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.367 156.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.392 298.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.398 165.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
229 84 108 0 -2 0
84 285 107 0 -19 0
108 107 218 0 11 0
0 0 0 86 0 -3
-2 -19 11 0 114 0
0 0 0 -3 0 57
Compliance Tensor Sij (10-12Pa-1)
5.8 -0.8 -2.5 0 0.2 0
-0.8 4.5 -1.9 0 0.9 0
-2.5 -1.9 6.8 0 -1 0
0 0 0 11.6 0 0.6
0.2 0.9 -1 0 9 0
0 0 0 0.6 0 17.6
Shear Modulus GV
80 GPa
Bulk Modulus KV
148 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
147 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
147 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Al Os_pv
Final Energy/Atom
-5.9541 eV
Corrected Energy
-101.2201 eV
-101.2201 eV = -101.2201 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58110

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)