material

Be2C

ID:

mp-1569

DOI:

10.17188/1191322


Tags: Beryllium carbide Diberyllium carbide

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
-0.239 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
2.46 g/cm3

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

Decomposes To
Stable
Band Gap
1.166 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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 ↑ ↓

  • 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]
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 211.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.002 149.8
Si (mp-149) <1 0 0> <1 0 0> 0.002 149.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.004 149.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.005 224.8
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.010 227.1
CdTe (mp-406) <1 1 1> <1 1 1> 0.017 227.1
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.021 227.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.026 243.5
InSb (mp-20012) <1 1 1> <1 1 1> 0.026 227.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.031 211.9
GaAs (mp-2534) <1 1 1> <1 1 1> 0.044 227.1
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.046 280.9
Cu (mp-30) <1 0 0> <1 0 0> 0.046 168.6
GaN (mp-804) <1 0 0> <1 1 0> 0.049 185.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.056 292.0
BN (mp-984) <0 0 1> <1 0 0> 0.063 131.1
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.063 105.9
Mg (mp-153) <1 1 1> <1 0 0> 0.070 149.8
NaCl (mp-22862) <1 1 1> <1 1 1> 0.077 227.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.081 158.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.086 149.8
Ge (mp-32) <1 1 1> <1 1 1> 0.100 227.1
TePb (mp-19717) <1 1 1> <1 1 1> 0.102 227.1
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.113 227.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.116 32.4
Ni (mp-23) <1 1 0> <1 1 0> 0.120 53.0
C (mp-66) <1 0 0> <1 0 0> 0.131 168.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.134 243.5
Ge (mp-32) <1 0 0> <1 0 0> 0.137 168.6
SiC (mp-11714) <1 0 0> <1 1 0> 0.142 185.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.146 149.8
C (mp-48) <1 0 0> <1 1 0> 0.157 291.4
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.158 149.8
SiC (mp-7631) <1 0 0> <1 0 0> 0.164 93.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.165 280.9
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.169 355.9
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.173 227.1
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.180 93.6
SiC (mp-7631) <1 1 0> <1 1 1> 0.182 162.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.186 238.4
Mg (mp-153) <1 0 0> <1 1 0> 0.197 185.4
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.200 97.3
CaCO3 (mp-3953) <1 0 1> <1 1 0> 0.209 264.9
C (mp-48) <1 1 1> <1 0 0> 0.213 206.0
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.218 355.9
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.221 238.4
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.223 149.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.229 168.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.234 53.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
572 16 16 0 0 0
16 572 16 0 0 0
16 16 572 0 0 0
0 0 0 204 0 0
0 0 0 0 204 0
0 0 0 0 0 204
Compliance Tensor Sij (10-12Pa-1)
1.8 0 0 0 0 0
0 1.8 0 0 0 0
0 0 1.8 0 0 0
0 0 0 4.9 0 0
0 0 0 0 4.9 0
0 0 0 0 0 4.9
Shear Modulus GV
234 GPa
Bulk Modulus KV
201 GPa
Shear Modulus GR
228 GPa
Bulk Modulus KR
201 GPa
Shear Modulus GVRH
231 GPa
Bulk Modulus KVRH
201 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.08

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.00 -0.00 -0.00
-0.00 7.00 -0.00
-0.00 -0.00 7.00
Dielectric Tensor εij (total)
14.92 -0.00 -0.00
-0.00 14.92 -0.00
-0.00 -0.00 14.92
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.00
Polycrystalline dielectric constant εpoly
(total)
14.92
Refractive Index n
2.65
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Be_sv C
Final Energy/Atom
-5.8005 eV
Corrected Energy
-17.4014 eV
-17.4014 eV = -17.4014 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 616184
  • 616185
  • 41567

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)