material

AlOs

ID:

mp-875

DOI:

10.17188/1312685


Tags: Aluminium osmium (1/1)

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
-0.416 eV

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

Energy Above Hull / Atom
0.007 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
13.12 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.000 283.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.000 72.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.001 103.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.002 141.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.005 82.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.005 115.9
AlN (mp-661) <0 0 1> <1 1 1> 0.005 110.4
C (mp-48) <0 0 1> <1 1 1> 0.008 15.8
Al (mp-134) <1 0 0> <1 0 0> 0.028 82.0
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.033 244.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.033 18.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.035 25.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.036 163.9
Ge (mp-32) <1 1 0> <1 1 0> 0.037 141.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.040 72.9
GaN (mp-804) <0 0 1> <1 1 1> 0.047 63.1
Mg (mp-153) <1 1 0> <1 1 0> 0.058 115.9
GaN (mp-804) <1 1 0> <1 1 0> 0.065 115.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.080 163.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.091 82.0
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.098 270.5
Mg (mp-153) <1 0 0> <1 1 0> 0.101 115.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.110 118.4
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.115 209.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.119 141.7
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.119 205.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.119 38.6
Si (mp-149) <1 0 0> <1 0 0> 0.121 118.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.130 244.7
Si (mp-149) <1 1 1> <1 1 1> 0.131 205.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.132 36.4
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.135 191.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.137 264.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.140 51.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.143 63.1
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.153 193.2
AlN (mp-661) <1 1 0> <1 1 1> 0.155 189.3
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.180 91.1
C (mp-48) <1 1 1> <1 0 0> 0.180 100.2
TiO2 (mp-390) <1 1 1> <1 1 0> 0.184 322.0
Ge (mp-32) <1 0 0> <1 0 0> 0.187 163.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.192 141.7
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.196 191.3
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.205 318.8
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.209 128.8
Ni (mp-23) <1 1 0> <1 1 0> 0.214 51.5
ZnO (mp-2133) <1 0 0> <1 1 1> 0.217 157.8
AlN (mp-661) <1 0 1> <1 1 0> 0.217 90.2
Ni (mp-23) <1 1 1> <1 1 1> 0.218 63.1
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.244 157.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
348 180 180 0 0 0
180 348 180 0 0 0
180 180 348 0 0 0
0 0 0 148 0 0
0 0 0 0 148 0
0 0 0 0 0 148
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.5 -1.5 0 0 0
-1.5 4.4 -1.5 0 0 0
-1.5 -1.5 4.4 0 0 0
0 0 0 6.7 0 0
0 0 0 0 6.7 0
0 0 0 0 0 6.7
Shear Modulus GV
122 GPa
Bulk Modulus KV
236 GPa
Shear Modulus GR
113 GPa
Bulk Modulus KR
236 GPa
Shear Modulus GVRH
118 GPa
Bulk Modulus KVRH
236 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Al Os_pv
Final Energy/Atom
-7.8986 eV
Corrected Energy
-15.7972 eV
-15.7972 eV = -15.7972 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 609010
  • 58107
  • 609006

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)