material

Be2Re

ID:

mp-11275

DOI:

10.17188/1187697


Tags: Beryllium rhenium (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
-0.392 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
11.43 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
C (mp-66) <1 1 1> <0 0 1> 0.000 66.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 66.4
CdS (mp-672) <0 0 1> <0 0 1> 0.000 199.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.002 66.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.006 66.4
GaN (mp-804) <0 0 1> <0 0 1> 0.008 116.1
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.011 281.9
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.017 116.1
AlN (mp-661) <0 0 1> <1 0 1> 0.023 177.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.025 116.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.039 199.1
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.039 219.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.051 66.4
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.071 108.5
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.073 281.9
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.080 265.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.083 66.4
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.088 281.9
InP (mp-20351) <1 0 0> <1 1 1> 0.088 283.7
Au (mp-81) <1 0 0> <1 1 1> 0.096 226.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.106 199.1
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.107 248.1
SiC (mp-7631) <1 1 1> <1 0 1> 0.113 248.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.114 66.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.115 66.4
C (mp-48) <0 0 1> <0 0 1> 0.118 149.3
GaSe (mp-1943) <1 0 0> <1 1 0> 0.118 271.3
BN (mp-984) <0 0 1> <0 0 1> 0.120 16.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.125 66.4
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.131 281.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.132 66.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.143 344.5
Ag (mp-124) <1 0 0> <1 1 1> 0.150 226.9
C (mp-66) <1 1 0> <1 0 0> 0.154 219.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.155 116.1
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.156 281.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.156 116.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.165 66.4
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.166 248.8
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.173 248.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.182 215.7
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.182 283.7
Cu (mp-30) <1 1 0> <1 0 0> 0.183 219.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.190 49.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.190 281.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.191 156.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.194 215.7
Cu (mp-30) <1 0 0> <1 0 0> 0.195 156.6
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.209 177.2
TiO2 (mp-390) <1 0 0> <0 0 1> 0.215 149.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
473 119 133 0 0 0
119 473 133 0 0 0
133 133 465 0 0 0
0 0 0 173 0 0
0 0 0 0 173 0
0 0 0 0 0 177
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.4 -0.6 0 0 0
-0.4 2.4 -0.6 0 0 0
-0.6 -0.6 2.5 0 0 0
0 0 0 5.8 0 0
0 0 0 0 5.8 0
0 0 0 0 0 5.6
Shear Modulus GV
173 GPa
Bulk Modulus KV
242 GPa
Shear Modulus GR
173 GPa
Bulk Modulus KR
242 GPa
Shear Modulus GVRH
173 GPa
Bulk Modulus KVRH
242 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Be_sv Re_pv
Final Energy/Atom
-7.0259 eV
Corrected Energy
-84.3102 eV
-84.3102 eV = -84.3102 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58732

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)