material

ScRe2
ID:

mp-11557
DOI:

10.17188/1188062

Tags: Rhenium scandium (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
-0.345 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
13.23 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
GaN (mp-804) <0 0 1> <0 0 1> 0.002 170.4
CdS (mp-672) <0 0 1> <0 0 1> 0.017 292.2
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.022 310.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.041 170.4
Cu (mp-30) <1 1 0> <1 0 1> 0.044 258.6
BN (mp-984) <0 0 1> <0 0 1> 0.045 170.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.048 316.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.050 292.2
Cu (mp-30) <1 1 1> <0 0 1> 0.090 292.2
ZnO (mp-2133) <1 1 0> <1 0 0> 0.093 91.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.094 170.4
Ni (mp-23) <1 1 0> <1 1 0> 0.134 158.1
CdS (mp-672) <1 0 0> <1 0 0> 0.146 228.2
BN (mp-984) <1 0 1> <0 0 1> 0.152 219.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.160 292.2
SiC (mp-7631) <1 1 0> <0 0 1> 0.165 243.5
Mg (mp-153) <1 1 0> <0 0 1> 0.166 146.1
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.190 248.1
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.192 292.2
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.195 237.2
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.211 182.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.215 170.4
Ge (mp-32) <1 1 1> <0 0 1> 0.225 170.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.236 136.9
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.252 319.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.256 340.8
C (mp-48) <1 1 1> <1 0 0> 0.261 136.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.263 97.4
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.293 82.7
LiTaO3 (mp-3666) <1 1 0> <1 1 1> 0.294 248.1
C (mp-66) <1 1 1> <0 0 1> 0.330 292.2
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.334 48.7
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.338 48.7
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.346 194.8
GaN (mp-804) <1 0 0> <1 0 0> 0.349 136.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.358 136.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.380 292.2
TiO2 (mp-390) <1 1 1> <0 0 1> 0.398 267.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.405 228.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.405 170.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.414 170.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.417 170.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.417 292.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.418 292.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.421 292.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.423 219.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.424 228.2
GaN (mp-804) <1 1 1> <1 1 1> 0.450 248.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.489 228.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.492 316.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
339 184 157 0 0 0
184 339 157 0 0 0
157 157 359 0 0 0
0 0 0 61 0 0
0 0 0 0 61 0
0 0 0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
4.5 -1.9 -1.1 0 0 0
-1.9 4.5 -1.1 0 0 0
-1.1 -1.1 3.8 0 0 0
0 0 0 16.4 0 0
0 0 0 0 16.4 0
0 0 0 0 0 12.9
Shear Modulus GV
76 GPa
Bulk Modulus KV
226 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
226 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
226 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.35

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgCo2 (mp-864931) 0.0481 0.000 2
Be2Fe (mp-2225) 0.0594 0.000 2
TmMg2 (mp-2214) 0.0508 0.000 2
YRe2 (mp-570923) 0.0494 0.000 2
TiFe2 (mp-2454) 0.0597 0.000 2
Sc2Al3Ru (mp-10911) 0.2353 0.000 3
Zr2Fe3Si (mp-16336) 0.0936 0.000 3
Zr2Fe3Ge (mp-21040) 0.0947 0.000 3
Mn2Co3Ge (mp-22702) 0.1964 0.128 3
Mg2SiCu3 (mp-10746) 0.2711 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Re_pv
Final Energy/Atom
-10.7512 eV
Corrected Energy
-129.0140 eV
-129.0140 eV = -129.0140 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105890
Submitted by

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)