material

Al3Os2

ID:

mp-16521

DOI:

10.17188/1191974


Tags: Aluminium osmium (3/2)

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
-0.492 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
10.98 g/cm3

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

Decomposes To
Os + Al2Os
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%)

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]
InSb (mp-20012) <1 0 0> <0 0 1> 0.001 88.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.001 88.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.004 88.1
AlN (mp-661) <1 0 0> <0 0 1> 0.009 78.3
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.014 205.5
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.019 127.2
ZnO (mp-2133) <1 0 0> <0 0 1> 0.038 156.6
Ni (mp-23) <1 0 0> <0 0 1> 0.041 48.9
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.043 195.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.044 244.6
AlN (mp-661) <1 0 1> <0 0 1> 0.048 107.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.055 127.2
InP (mp-20351) <1 0 0> <0 0 1> 0.057 176.1
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.062 156.6
Ni (mp-23) <1 1 0> <0 0 1> 0.070 244.6
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.073 319.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.079 39.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.092 39.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.094 127.2
Al (mp-134) <1 1 0> <0 0 1> 0.097 254.4
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.111 223.1
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.116 244.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.124 205.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.133 254.4
ZnO (mp-2133) <1 1 0> <0 0 1> 0.135 303.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.147 39.1
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.148 137.0
AlN (mp-661) <0 0 1> <0 0 1> 0.149 68.5
Au (mp-81) <1 0 0> <0 0 1> 0.154 88.1
SiC (mp-8062) <1 1 0> <0 0 1> 0.162 137.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.164 29.4
C (mp-66) <1 1 1> <0 0 1> 0.175 156.6
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.188 303.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.198 185.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.201 39.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.201 156.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.213 205.5
Fe2O3 (mp-24972) <1 1 1> <1 1 0> 0.221 126.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.227 185.9
C (mp-48) <0 0 1> <0 0 1> 0.232 195.7
Cu (mp-30) <1 1 1> <0 0 1> 0.241 156.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.242 283.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.249 244.6
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.254 97.8
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.262 91.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.265 312.3
CdS (mp-672) <1 1 0> <0 0 1> 0.297 303.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.298 117.4
LaF3 (mp-905) <1 1 0> <0 0 1> 0.306 274.0
Te2W (mp-22693) <1 0 0> <0 0 1> 0.308 97.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
344 142 130 0 0 0
142 344 130 0 0 0
130 130 337 0 0 0
0 0 0 113 0 0
0 0 0 0 113 0
0 0 0 0 0 136
Compliance Tensor Sij (10-12Pa-1)
3.8 -1.2 -1 0 0 0
-1.2 3.8 -1 0 0 0
-1 -1 3.8 0 0 0
0 0 0 8.8 0 0
0 0 0 0 8.8 0
0 0 0 0 0 7.3
Shear Modulus GV
114 GPa
Bulk Modulus KV
203 GPa
Shear Modulus GR
113 GPa
Bulk Modulus KR
203 GPa
Shear Modulus GVRH
113 GPa
Bulk Modulus KVRH
203 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Al Os_pv
Final Energy/Atom
-7.2273 eV
Corrected Energy
-36.1365 eV
-36.1365 eV = -36.1365 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58109

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)