material

AlRe2

ID:

mp-10909

DOI:

10.17188/1187452


Tags: Aluminium rhenium (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
-0.265 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
15.21 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
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]
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.000 81.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.006 36.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.010 72.2
Cu (mp-30) <1 0 0> <0 0 1> 0.011 117.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.015 18.1
Al (mp-134) <1 0 0> <0 0 1> 0.019 81.3
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.052 216.7
KCl (mp-23193) <1 0 0> <0 0 1> 0.059 81.3
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.072 261.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.079 189.6
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.088 72.2
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.090 210.2
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.150 72.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.156 232.2
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.180 84.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.206 171.5
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.221 189.6
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.231 273.6
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.234 152.0
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.254 203.2
CdS (mp-672) <1 0 0> <0 0 1> 0.257 144.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.279 162.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.280 81.3
GaSe (mp-1943) <1 0 0> <1 0 0> 0.282 203.2
Mg (mp-153) <1 0 0> <0 0 1> 0.314 135.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.320 216.7
CdS (mp-672) <1 0 1> <0 0 1> 0.321 99.3
SiC (mp-11714) <1 1 1> <0 0 1> 0.322 334.1
Te2W (mp-22693) <0 1 0> <1 1 0> 0.324 164.2
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.325 319.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.337 126.4
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.357 91.2
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.367 81.3
ZnO (mp-2133) <1 0 1> <0 0 1> 0.387 180.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.396 162.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.396 234.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.398 234.7
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.406 319.3
InP (mp-20351) <1 0 0> <0 0 1> 0.408 36.1
Bi2Se3 (mp-541837) <1 0 1> <1 1 1> 0.413 126.1
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.416 126.4
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.419 207.7
Cu (mp-30) <1 1 1> <1 0 1> 0.431 91.2
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.444 273.6
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.447 171.5
CdS (mp-672) <1 1 0> <1 1 1> 0.448 294.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.466 117.4
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.474 203.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.481 58.1
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.486 189.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
431 156 203 -0 0 0
156 431 203 -0 0 0
203 203 320 0 0 0
-0 -0 0 172 0 0
0 0 0 0 172 0
0 0 0 0 0 194
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.3 -1.9 0 0 0
-0.3 3.3 -1.9 0 0 0
-1.9 -1.9 5.6 0 0 0
0 0 0 5.8 0 0
0 0 0 0 5.8 0
0 0 0 0 0 5.1
Shear Modulus GV
149 GPa
Bulk Modulus KV
256 GPa
Shear Modulus GR
129 GPa
Bulk Modulus KR
254 GPa
Shear Modulus GVRH
139 GPa
Bulk Modulus KVRH
255 GPa
Elastic Anisotropy
0.78
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
159
U Values
--
Pseudopotentials
VASP PAW: Al Re_pv
Final Energy/Atom
-9.8102 eV
Corrected Energy
-29.4305 eV
-29.4305 eV = -29.4305 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58147

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)