material

LaOs2

ID:

mp-1768

DOI:

10.17188/1192625


Tags: Lanthanum osmium (1/2)

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
-0.053 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
14.77 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
Fd3m [227]
Hall
F 4d 2 3 1d
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%)

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]
TiO2 (mp-2657) <1 0 0> <1 0 0> -0.136 180.6
TbScO3 (mp-31119) <1 1 0> <1 1 0> -0.041 255.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> -0.003 255.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.005 85.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.010 301.0
BN (mp-984) <0 0 1> <1 1 1> 0.018 104.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.021 180.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.026 255.4
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.031 255.4
Si (mp-149) <1 0 0> <1 0 0> 0.046 60.2
Al (mp-134) <1 1 0> <1 1 0> 0.048 255.4
Si (mp-149) <1 1 0> <1 1 0> 0.048 85.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.053 60.2
Ge (mp-32) <1 0 0> <1 0 0> 0.055 301.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.055 85.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.056 60.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.059 85.1
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.079 255.4
SiC (mp-7631) <1 0 1> <1 0 0> 0.092 240.8
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.098 104.3
BN (mp-984) <1 1 1> <1 0 0> 0.116 240.8
GaSe (mp-1943) <0 0 1> <1 1 0> 0.122 255.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.125 255.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.126 60.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.131 85.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.143 301.0
InP (mp-20351) <1 1 0> <1 0 0> 0.151 301.0
C (mp-48) <0 0 1> <1 0 0> 0.153 301.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.155 255.4
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.174 301.0
SiC (mp-8062) <1 1 1> <1 0 0> 0.190 301.0
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.205 301.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.208 301.0
GaN (mp-804) <0 0 1> <1 0 0> 0.208 180.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.217 301.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.219 301.0
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.226 180.6
BN (mp-984) <1 0 0> <1 1 0> 0.240 255.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.255 301.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.261 301.0
BN (mp-984) <1 1 0> <1 1 0> 0.265 170.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.272 255.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.278 60.2
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.299 255.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.299 301.0
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.305 301.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.307 170.3
Au (mp-81) <1 0 0> <1 0 0> 0.330 301.0
C (mp-48) <1 0 0> <1 1 0> 0.357 170.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.366 255.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
169 190 190 0 0 0
190 169 190 0 0 0
190 190 169 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
-30.3 16.1 16.1 0 0 0
16.1 -30.3 16.1 0 0 0
16.1 16.1 -30.3 0 0 0
0 0 0 58.9 0 0
0 0 0 0 58.9 0
0 0 0 0 0 58.9
Shear Modulus GV
6 GPa
Bulk Modulus KV
183 GPa
Shear Modulus GR
-563 GPa
Bulk Modulus KR
183 GPa
Shear Modulus GVRH
-279 GPa
Bulk Modulus KVRH
183 GPa
Elastic Anisotropy
-5.05
Poisson's Ratio
2.04

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: La Os_pv
Final Energy/Atom
-9.1731 eV
Corrected Energy
-55.0386 eV
-55.0386 eV = -55.0386 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 641608
  • 104689
  • 104690
  • 641612
  • 641613

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)