material

Be4B
ID:

mp-27757
DOI:

10.17188/1201940

Tags: High pressure experimental phase Beryllium boride (4/1)

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
Non-magnetic
Formation Energy / Atom
-0.013 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
1.98 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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]
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.000 145.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.008 145.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.014 117.3
Cu (mp-30) <1 1 1> <1 0 1> 0.016 182.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.017 56.0
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.022 182.0
NaCl (mp-22862) <1 1 1> <1 0 0> 0.027 281.6
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.031 182.0
Al (mp-134) <1 0 0> <0 0 1> 0.031 145.6
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.031 100.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.035 336.0
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.035 265.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.041 257.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.043 145.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.044 145.6
PbS (mp-21276) <1 1 1> <1 1 1> 0.046 315.2
TiO2 (mp-390) <1 1 1> <0 0 1> 0.046 268.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.046 132.7
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.047 211.2
Ag (mp-124) <1 1 1> <1 0 1> 0.051 208.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.054 89.6
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.060 52.0
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.060 298.7
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.061 130.0
InSb (mp-20012) <1 1 0> <1 0 0> 0.073 187.7
SiC (mp-11714) <1 0 0> <1 0 1> 0.076 156.0
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.080 104.0
CdTe (mp-406) <1 1 0> <1 0 0> 0.082 187.7
Ge (mp-32) <1 1 0> <1 0 1> 0.082 234.0
GaAs (mp-2534) <1 1 0> <1 0 1> 0.082 234.0
BaF2 (mp-1029) <1 1 1> <1 0 1> 0.089 208.0
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.091 234.0
Ni (mp-23) <1 0 0> <1 1 0> 0.094 99.6
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.100 224.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.101 112.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.108 190.4
Au (mp-81) <1 1 1> <1 0 1> 0.109 208.0
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.112 130.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.117 22.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.118 56.0
ZnO (mp-2133) <1 1 0> <1 0 1> 0.120 182.0
Ni (mp-23) <1 1 0> <1 0 0> 0.121 70.4
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.128 281.6
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.128 78.0
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.129 78.0
LaF3 (mp-905) <1 1 0> <0 0 1> 0.133 280.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.133 89.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.140 44.8
GaP (mp-2490) <1 1 0> <1 0 1> 0.144 130.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.146 190.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
368 -10 52 0 0 0
-10 368 52 0 0 0
52 52 314 0 0 0
0 0 0 127 0 0
0 0 0 0 127 0
0 0 0 0 0 109
Compliance Tensor Sij (10-12Pa-1)
2.8 0.1 -0.5 0 0 0
0.1 2.8 -0.5 0 0 0
-0.5 -0.5 3.3 0 0 0
0 0 0 7.9 0 0
0 0 0 0 7.9 0
0 0 0 0 0 9.2
Shear Modulus GV
136 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
132 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
134 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.13

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlAu2 (mp-30550) 0.6898 0.002 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 B
Final Energy/Atom
-4.3424 eV
Corrected Energy
-43.4242 eV
-43.4242 eV = -43.4242 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 25535
Submitted by
User remarks:
  • High pressure experimental phase
  • Beryllium boride (4/1)

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)