material

Be

ID:

mp-87

DOI:

10.17188/1312591


Tags: Beryllium Beryllium - alpha

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
0.000 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
1.88 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ni (mp-23) <1 1 1> <0 0 1> 0.004 85.5
Al (mp-134) <1 1 0> <1 0 1> 0.004 46.1
Mg (mp-153) <1 0 1> <0 0 1> 0.006 94.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.007 31.5
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.008 46.1
ZnO (mp-2133) <1 1 0> <1 0 0> 0.008 120.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.018 72.4
AlN (mp-661) <1 1 0> <1 0 0> 0.019 136.7
SiC (mp-11714) <1 0 0> <1 1 0> 0.022 125.4
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.027 156.7
Al (mp-134) <1 1 1> <0 0 1> 0.034 85.5
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.052 128.7
GaN (mp-804) <1 0 1> <0 0 1> 0.052 94.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.055 288.1
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.056 219.6
WS2 (mp-224) <1 1 0> <0 0 1> 0.061 234.1
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.066 117.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.070 85.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.073 85.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.073 234.1
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.078 225.2
Te2W (mp-22693) <1 0 0> <1 0 1> 0.083 193.6
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.083 80.4
AlN (mp-661) <0 0 1> <0 0 1> 0.084 58.5
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.092 64.5
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.094 129.0
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.095 64.5
CsI (mp-614603) <1 0 0> <1 0 1> 0.098 248.9
Mg (mp-153) <1 1 0> <1 0 1> 0.099 175.1
AlN (mp-661) <1 0 1> <1 0 0> 0.101 72.4
CdS (mp-672) <1 0 1> <1 0 1> 0.105 64.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.108 72.0
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.111 128.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.114 88.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.114 72.0
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.115 157.5
C (mp-48) <1 0 0> <1 1 1> 0.117 58.6
Te2W (mp-22693) <1 0 1> <0 0 1> 0.119 202.6
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.122 119.8
Ge (mp-32) <1 1 1> <0 0 1> 0.123 58.5
Al (mp-134) <1 0 0> <1 0 1> 0.123 64.5
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.126 161.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.130 193.6
GaTe (mp-542812) <1 0 0> <1 0 0> 0.130 136.7
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.131 248.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.137 88.5
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.147 136.7
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.153 129.0
SiC (mp-11714) <1 1 1> <1 0 0> 0.154 217.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.160 88.5
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(0001) 1.79, 0.11 0.19
(1010) 1.90, 0.12 0.11
(2021) 1.91, 0.12 0.25
(1011) 1.93, 0.12 0.42
(2130) 2.10, 0.13 0.03
(1120) 2.14, 0.13 0.00
(1012) 2.27, 0.14 0.00
(2132) 2.31, 0.14 0.00
(2241) 2.35, 0.15 0.00
(2131) 2.38, 0.15 0.00
(1121) 2.47, 0.15 0.00
(2112) 2.50, 0.16 0.00

Average (area-fraction-weighted) surface energy:
     γ = 1.90, 0.12

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
322 21 8 0 0 0
21 322 8 0 0 0
8 8 378 0 0 0
0 0 0 162 0 0
0 0 0 0 162 0
0 0 0 0 0 151
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.2 -0.1 0 0 0
-0.2 3.1 -0.1 0 0 0
-0.1 -0.1 2.6 0 0 0
0 0 0 6.2 0 0
0 0 0 0 6.2 0
0 0 0 0 0 6.6
Shear Modulus GV
161 GPa
Bulk Modulus KV
122 GPa
Shear Modulus GR
160 GPa
Bulk Modulus KR
122 GPa
Shear Modulus GVRH
160 GPa
Bulk Modulus KVRH
122 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.04

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Be_sv
Final Energy/Atom
-3.7296 eV
Corrected Energy
-7.4592 eV
-7.4592 eV = -7.4592 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43363
  • 52229
  • 53766
  • 76743
  • 52263
  • 600013
  • 20686
  • 1425
  • 52707
  • 616181
  • 616179
  • 150617
  • 150618

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)