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
Non-magnetic
Formation Energy / Atom
0.885 eV

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

Energy Above Hull / Atom
0.963 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

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]
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
ThH2 (mp-1008734) 0.0000 0.010 2
CrN2 (mp-1014264) 0.0000 0.891 2
PdN2 (mp-1008820) 0.0000 1.404 2
Ti2Si (mp-1008689) 0.0000 0.966 2
Ti2Ga (mp-1008726) 0.0000 0.828 2
VCoTe (mp-1008631) 0.0000 0.233 3
TlCuIr (mp-631371) 0.0000 0.537 3
LaBiPt (mp-1018136) 0.0000 0.000 3
MnVNi (mp-631555) 0.0000 0.826 3
YbBiPt (mp-1018106) 0.0000 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
None
U Values
--
Pseudopotentials
VASP PAW: Y_sv Sc_sv Be_sv
Final Energy/Atom
-4.6283 eV
Corrected Energy
-13.8849 eV
-13.8849 eV = -13.8849 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
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)