material

Al12Re

ID:

mp-1648

DOI:

10.17188/1191891


Tags: Aluminium rhenium (12/1)

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
-0.136 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
3.96 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
Im3 [204]
Hall
-I 2 2 3
Point Group
m3
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]
InP (mp-20351) <1 0 0> <1 0 0> 0.000 284.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.000 113.6
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.000 160.7
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.001 227.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.002 284.0
Cu (mp-30) <1 1 1> <1 1 1> 0.003 295.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.007 98.4
Au (mp-81) <1 0 0> <1 0 0> 0.012 227.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.029 295.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.029 295.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.030 295.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.051 160.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.057 284.0
Ag (mp-124) <1 0 0> <1 0 0> 0.057 227.2
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.059 113.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.061 284.0
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.064 227.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.065 160.7
ZnO (mp-2133) <1 1 0> <1 1 0> 0.066 241.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.091 241.0
TePb (mp-19717) <1 1 1> <1 1 1> 0.092 295.2
C (mp-66) <1 0 0> <1 0 0> 0.094 113.6
C (mp-66) <1 1 0> <1 1 0> 0.095 160.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.106 80.3
SiC (mp-8062) <1 1 1> <1 1 1> 0.107 98.4
CdS (mp-672) <0 0 1> <1 1 1> 0.115 295.2
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.134 241.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.142 284.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.143 284.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.161 56.8
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.192 80.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.195 284.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.234 160.7
C (mp-48) <0 0 1> <1 0 0> 0.240 227.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.253 56.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.267 284.0
Mg (mp-153) <1 0 0> <1 0 0> 0.276 170.4
Mg (mp-153) <1 1 0> <1 1 1> 0.277 295.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.278 160.7
GaN (mp-804) <1 0 0> <1 0 0> 0.281 170.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.287 160.7
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.290 284.0
Al (mp-134) <1 0 0> <1 0 0> 0.346 284.0
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.356 160.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.359 160.7
LaF3 (mp-905) <1 1 0> <1 0 0> 0.382 284.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.395 227.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.408 284.0
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.425 98.4
TiO2 (mp-390) <1 0 1> <1 1 0> 0.427 80.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
198 45 45 -0 0 0
45 198 45 -0 0 0
45 45 198 -0 0 0
-0 -0 -0 81 0 0
0 0 0 0 81 -0
0 0 0 0 -0 81
Compliance Tensor Sij (10-12Pa-1)
5.5 -1 -1 0 0 0
-1 5.5 -1 0 0 0
-1 -1 5.5 0 0 0
0 0 0 12.4 0 0
0 0 0 0 12.4 0
0 0 0 0 0 12.4
Shear Modulus GV
79 GPa
Bulk Modulus KV
96 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
96 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
17
U Values
--
Pseudopotentials
VASP PAW: Al Re_pv
Final Energy/Atom
-4.5524 eV
Corrected Energy
-59.1815 eV
-59.1815 eV = -59.1815 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109107
  • 58150

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)