material

Be22Re

ID:

mp-569364

DOI:

10.17188/1275060


Tags: Rhenium beryllium (1/22) Beryllium rhenium (22/1)

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
Non-magnetic
Formation Energy / Atom
-0.074 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
3.36 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]
GaAs (mp-2534) <1 0 0> <1 0 0> 0.000 132.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 187.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.001 187.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.003 132.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.003 187.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.004 187.0
Ge (mp-32) <1 0 0> <1 0 0> 0.011 132.2
Ge (mp-32) <1 1 0> <1 1 0> 0.011 187.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.034 187.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.039 132.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.039 187.0
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.047 132.2
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.048 187.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.068 264.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.096 187.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.146 264.4
Si (mp-149) <1 0 0> <1 0 0> 0.154 264.4
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.161 187.0
ZnO (mp-2133) <0 0 1> <1 1 0> 0.164 187.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.188 132.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.191 187.0
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.223 187.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.227 187.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.267 187.0
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.280 187.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.411 132.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.461 264.4
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.480 187.0
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.548 132.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.708 132.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.884 132.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
330 40 40 0 0 0
40 330 40 0 0 0
40 40 330 0 0 0
0 0 0 158 0 0
0 0 0 0 158 0
0 0 0 0 0 158
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.3 -0.3 0 0 0
-0.3 3.1 -0.3 0 0 0
-0.3 -0.3 3.1 0 0 0
0 0 0 6.3 0 0
0 0 0 0 6.3 0
0 0 0 0 0 6.3
Shear Modulus GV
153 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
152 GPa
Bulk Modulus KR
137 GPa
Shear Modulus GVRH
152 GPa
Bulk Modulus KVRH
137 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.09

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Be_sv Re_pv
Final Energy/Atom
-4.1825 eV
Corrected Energy
-192.3952 eV
-192.3952 eV = -192.3952 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150540
  • 616399

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)