material

Al2Os

ID:

mp-7188

DOI:

10.17188/1287101


Tags: Aluminium osmium (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
-0.564 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
9.60 g/cm3

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

Decomposes To
Stable
Band Gap
0.303 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.001 131.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.003 81.1
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.007 273.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.011 152.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.013 131.8
Al (mp-134) <1 0 0> <0 0 1> 0.034 81.1
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.048 152.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.048 187.7
LiF (mp-1138) <1 1 1> <1 0 0> 0.048 345.0
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.049 79.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.049 91.2
Ge (mp-32) <1 0 0> <0 0 1> 0.065 131.8
ZnO (mp-2133) <1 0 1> <1 0 1> 0.069 198.9
C (mp-66) <1 0 0> <0 0 1> 0.071 50.7
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.073 85.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.076 40.5
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.079 212.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.082 71.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.082 71.0
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.087 192.6
GaP (mp-2490) <1 1 0> <1 0 1> 0.089 85.2
Si (mp-149) <1 1 0> <1 0 1> 0.093 85.2
WS2 (mp-224) <1 0 0> <0 0 1> 0.095 91.2
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.098 150.1
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.100 85.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.112 131.8
Te2W (mp-22693) <1 0 1> <0 0 1> 0.113 101.4
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.117 141.9
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.129 284.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.130 187.7
CdS (mp-672) <0 0 1> <1 0 0> 0.131 185.8
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.143 354.8
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.145 273.7
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.147 291.9
GaN (mp-804) <0 0 1> <0 0 1> 0.150 71.0
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.151 85.2
Mg (mp-153) <0 0 1> <0 0 1> 0.151 71.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.156 81.1
Mg (mp-153) <1 0 0> <0 0 1> 0.165 50.7
WS2 (mp-224) <1 0 1> <0 0 1> 0.173 91.2
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.175 131.8
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.183 354.8
InP (mp-20351) <1 1 0> <1 1 0> 0.184 150.1
MgO (mp-1265) <1 1 1> <1 0 1> 0.188 284.1
GaN (mp-804) <1 1 0> <1 0 0> 0.201 265.4
AlN (mp-661) <1 1 0> <0 0 1> 0.209 192.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.219 212.9
GaN (mp-804) <1 0 0> <0 0 1> 0.235 50.7
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.235 255.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.248 162.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
329 126 117 0 0 0
126 329 117 -0 0 0
117 117 340 0 0 -0
0 -0 0 182 -0 0
0 0 0 -0 182 -0
0 0 -0 0 -0 152
Compliance Tensor Sij (10-12Pa-1)
3.8 -1.1 -0.9 0 0 0
-1.1 3.8 -0.9 0 0 0
-0.9 -0.9 3.6 0 0 0
0 0 0 5.5 0 0
0 0 0 0 5.5 0
0 0 0 0 0 6.6
Shear Modulus GV
146 GPa
Bulk Modulus KV
191 GPa
Shear Modulus GR
137 GPa
Bulk Modulus KR
191 GPa
Shear Modulus GVRH
142 GPa
Bulk Modulus KVRH
191 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Al Os_pv
Final Energy/Atom
-6.8015 eV
Corrected Energy
-20.4045 eV
-20.4045 eV = -20.4045 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58108

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)