material

BeGeB

ID:

mp-631541

DOI:

10.17188/1279230


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
0.758 eV

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

Energy Above Hull / Atom
0.763 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
4.54 g/cm3

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

Decomposes To
Be4B + Ge + B
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <1 0 1> <1 1 1> 228.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 237.1
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 182.5
GaAs (mp-2534) <1 1 0> <1 1 0> 149.0
GaAs (mp-2534) <1 1 1> <1 1 1> 182.5
BaF2 (mp-1029) <1 0 0> <1 1 1> 319.4
AlN (mp-661) <0 0 1> <1 1 1> 136.9
AlN (mp-661) <1 0 0> <1 0 0> 79.0
AlN (mp-661) <1 1 0> <1 1 0> 111.8
AlN (mp-661) <1 1 1> <1 1 0> 298.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 335.3
GaAs (mp-2534) <1 0 0> <1 0 0> 131.7
GaN (mp-804) <1 0 1> <1 0 0> 289.8
GaN (mp-804) <1 1 1> <1 1 1> 319.4
SiO2 (mp-6930) <0 0 1> <1 0 0> 131.7
SiO2 (mp-6930) <1 1 0> <1 1 0> 335.3
KCl (mp-23193) <1 1 0> <1 1 0> 111.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 111.8
GaN (mp-804) <0 0 1> <1 0 0> 289.8
GaN (mp-804) <1 0 0> <1 0 0> 131.7
GaN (mp-804) <1 1 0> <1 1 0> 111.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 186.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 131.7
InAs (mp-20305) <1 0 0> <1 1 1> 228.2
InAs (mp-20305) <1 1 0> <1 1 0> 111.8
SiO2 (mp-6930) <1 0 0> <1 1 0> 111.8
SiO2 (mp-6930) <1 0 1> <1 0 0> 289.8
SiO2 (mp-6930) <1 1 1> <1 1 1> 273.8
KCl (mp-23193) <1 0 0> <1 0 0> 210.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 131.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 131.7
CdS (mp-672) <1 0 0> <1 1 0> 260.8
CdS (mp-672) <1 1 0> <1 1 0> 149.0
CdS (mp-672) <0 0 1> <1 1 1> 45.6
LiF (mp-1138) <1 0 0> <1 0 0> 131.7
LiF (mp-1138) <1 1 0> <1 1 0> 74.5
LiF (mp-1138) <1 1 1> <1 1 0> 149.0
Te2W (mp-22693) <0 0 1> <1 0 0> 342.5
Te2W (mp-22693) <1 1 0> <1 1 0> 111.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 52.7
YVO4 (mp-19133) <1 0 0> <1 1 0> 186.3
Te2W (mp-22693) <1 1 1> <1 1 1> 228.2
YVO4 (mp-19133) <1 0 1> <1 0 0> 210.8
TePb (mp-19717) <1 0 0> <1 0 0> 210.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 131.7
Te2Mo (mp-602) <1 0 0> <1 1 0> 111.8
Te2Mo (mp-602) <1 0 1> <1 1 1> 228.2
Ag (mp-124) <1 0 0> <1 0 0> 131.7
Ag (mp-124) <1 1 0> <1 1 0> 74.5
Ag (mp-124) <1 1 1> <1 1 0> 149.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
89 74 74 0 0 0
74 89 74 0 0 0
74 74 89 0 0 0
0 0 0 -5 0 0
0 0 0 0 -5 0
0 0 0 0 0 -5
Compliance Tensor Sij (10-12Pa-1)
45.7 -20.7 -20.7 0 0 0
-20.7 45.7 -20.7 0 0 0
-20.7 -20.7 45.7 0 0 0
0 0 0 -196 0 0
0 0 0 0 -196 0
0 0 0 0 0 -196
Shear Modulus GV
-0 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
-15 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
-8 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
-4.98
Poisson's Ratio
0.55

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaTaNi (mp-631337) 0.0000 1.589 3
TcIrOs (mp-631320) 0.0000 0.680 3
FeNiMo (mp-631256) 0.0000 0.610 3
TiNiSn (mp-924130) 0.0000 0.000 3
MnCoSe (mp-1008873) 0.0000 0.180 3
YbH2 (mp-634751) 0.0000 0.059 2
ErH2 (mp-24192) 0.0000 0.000 2
Al2Pt (mp-1502) 0.0000 0.000 2
Ti2Si (mp-1008689) 0.0000 0.966 2
EuF2 (mp-561850) 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: Be_sv Ge_d B
Final Energy/Atom
-4.2571 eV
Corrected Energy
-12.7712 eV
-12.7712 eV = -12.7712 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)