material

YScBe

ID:

mp-631471

DOI:

10.17188/1279167


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
NM
Formation Energy / Atom
0.884 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.962 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
3.45 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
ScBe5 + Y + Sc
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
CdS (mp-672) <1 1 0> <1 1 0> -0.722 299.3
MgF2 (mp-1249) <1 0 1> <1 0 0> -0.476 211.6
LiTaO3 (mp-3666) <0 0 1> <1 0 0> -0.388 211.6
LaAlO3 (mp-2920) <0 0 1> <1 0 0> -0.388 127.0
LiNbO3 (mp-3731) <0 0 1> <1 0 0> -0.385 211.6
WS2 (mp-224) <1 0 0> <1 1 0> -0.341 179.6
Mg (mp-153) <1 0 0> <1 1 0> -0.330 299.3
CdWO4 (mp-19387) <0 1 0> <1 1 0> -0.285 239.4
C (mp-48) <1 0 1> <1 1 1> -0.239 293.2
SiC (mp-11714) <1 0 1> <1 0 0> -0.224 296.3
TiO2 (mp-390) <1 0 1> <1 1 0> -0.221 119.7
AlN (mp-661) <1 0 1> <1 1 0> -0.212 179.6
TbScO3 (mp-31119) <0 1 0> <1 1 0> -0.172 179.6
GdScO3 (mp-5690) <0 1 0> <1 1 0> -0.170 179.6
YAlO3 (mp-3792) <1 0 1> <1 1 1> -0.129 146.6
BN (mp-984) <0 0 1> <1 0 0> -0.124 211.6
Te2W (mp-22693) <0 0 1> <1 1 0> -0.119 179.6
MgF2 (mp-1249) <1 1 1> <1 1 0> -0.110 59.9
MoS2 (mp-1434) <0 0 1> <1 0 0> -0.096 211.6
WS2 (mp-224) <0 0 1> <1 0 0> -0.096 211.6
Te2W (mp-22693) <1 0 0> <1 0 0> -0.095 296.3
Mg (mp-153) <0 0 1> <1 0 0> -0.091 211.6
GaSe (mp-1943) <0 0 1> <1 0 0> -0.088 127.0
SiC (mp-11714) <0 0 1> <1 1 0> -0.079 299.3
SiC (mp-7631) <0 0 1> <1 1 0> -0.078 299.3
LiGaO2 (mp-5854) <1 1 0> <1 1 0> -0.076 239.4
TiO2 (mp-2657) <1 0 0> <1 1 1> -0.061 219.9
GaN (mp-804) <0 0 1> <1 1 0> -0.048 179.6
C (mp-66) <1 1 0> <1 0 0> -0.045 338.6
ZnO (mp-2133) <1 0 0> <1 0 0> -0.043 211.6
LaF3 (mp-905) <1 0 0> <1 0 0> -0.037 211.6
LaAlO3 (mp-2920) <1 0 1> <1 1 0> -0.035 299.3
TiO2 (mp-2657) <1 1 1> <1 0 0> -0.034 296.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> -0.009 338.6
CdS (mp-672) <1 1 1> <1 0 0> -0.008 211.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.000 219.9
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.001 146.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.001 338.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.001 211.6
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.001 338.6
Al (mp-134) <1 0 0> <1 0 0> 0.001 211.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.001 211.6
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.003 296.3
Cu (mp-30) <1 1 1> <1 1 1> 0.003 293.2
BN (mp-984) <1 0 1> <1 1 1> 0.004 219.9
Cu (mp-30) <1 0 0> <1 0 0> 0.004 169.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.008 179.6
CdS (mp-672) <0 0 1> <1 1 1> 0.009 293.2
ZnO (mp-2133) <0 0 1> <1 1 1> 0.017 293.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.017 293.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
26 44 44 0 0 0
44 26 44 0 0 0
44 44 26 0 0 0
0 0 0 -37 0 0
0 0 0 0 -37 0
0 0 0 0 0 -37
Compliance Tensor Sij (10-12Pa-1)
-34.3 21.6 21.6 0 0 0
21.6 -34.3 21.6 0 0 0
21.6 21.6 -34.3 0 0 0
0 0 0 -27.3 0 0
0 0 0 0 -27.3 0
0 0 0 0 0 -27.3
Shear Modulus GV
-26 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
-16 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
-21 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
2.81
Poisson's Ratio
0.84

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrScBe (mp-631468) 0.0000 1.368 3
IrPbBr (mp-631478) 0.0000 1.446 3
CdIrRu (mp-631388) 0.0000 0.697 3
InReGe (mp-631303) 0.0000 0.664 3
VCoTe (mp-1008631) 0.0000 0.244 3
Mn2Ge (mp-1008920) 0.0000 0.229 2
OsN2 (mp-1008826) 0.0000 0.788 2
Ti2Sn (mp-1008688) 0.0000 0.601 2
Ca2Si (mp-1009733) 0.0000 0.013 2
PuO2 (mp-906948) 0.0000 0.000 2
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
None
U Values
--
Pseudopotentials
VASP PAW: Y_sv Sc_sv Be_sv
Final Energy/Atom
-4.6286 eV
Corrected Energy
-13.8859 eV
-13.8859 eV = -13.8859 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)