material

ScBe5

ID:

mp-11277

DOI:

10.17188/1187699


Tags: Beryllium scandium (5/1)

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
-0.208 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
2.40 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
P6/mmm [191]
Hall
-P 6 2
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]
Ge (mp-32) <1 1 1> <0 0 1> 0.001 229.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.002 70.7
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.003 127.5
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.003 220.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.003 70.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.004 229.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.004 70.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.011 229.7
BN (mp-984) <0 0 1> <0 0 1> 0.013 70.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.015 229.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.017 53.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.017 229.7
AlN (mp-661) <1 0 1> <1 0 0> 0.018 143.4
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.020 127.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.020 229.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.025 123.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.025 123.7
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.029 131.1
Au (mp-81) <1 1 0> <1 1 1> 0.030 98.3
CsI (mp-614603) <1 1 0> <1 1 1> 0.030 262.2
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.033 138.0
Mg (mp-153) <1 0 0> <1 0 1> 0.036 166.6
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.037 248.4
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.037 166.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.038 159.1
Ag (mp-124) <1 1 0> <1 1 1> 0.041 98.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.042 53.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.043 159.1
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.044 166.6
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.050 165.6
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.051 262.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.052 270.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.056 123.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.061 229.7
WSe2 (mp-1821) <1 1 1> <1 0 1> 0.067 261.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.069 212.1
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.074 248.4
AlN (mp-661) <0 0 1> <0 0 1> 0.074 159.1
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.075 71.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.077 248.4
C (mp-48) <1 1 0> <1 1 0> 0.079 165.6
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.081 131.1
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.083 223.1
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.084 111.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.086 175.3
CsI (mp-614603) <1 0 0> <1 1 0> 0.089 248.4
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.099 175.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.100 123.7
KCl (mp-23193) <1 0 0> <0 0 1> 0.101 282.8
AlN (mp-661) <1 1 1> <0 0 1> 0.101 229.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
221 65 33 0 0 0
65 221 33 0 0 0
33 33 270 0 0 0
0 0 0 131 0 0
0 0 0 0 131 0
0 0 0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
5 -1.4 -0.4 0 0 0
-1.4 5 -0.4 0 0 0
-0.4 -0.4 3.8 0 0 0
0 0 0 7.7 0 0
0 0 0 0 7.7 0
0 0 0 0 0 12.8
Shear Modulus GV
107 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
101 GPa
Bulk Modulus KR
108 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
108 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.14

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Be_sv Sc_sv
Final Energy/Atom
-4.3708 eV
Corrected Energy
-26.2249 eV
-26.2249 eV = -26.2249 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58736

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)