material

Be2Cr

ID:

mp-30438

DOI:

10.17188/1204846


Tags: Beryllium chromium (2/1)

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
-0.231 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
4.40 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
P63/mmc [194]
Hall
-P 6c 2c
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]
C (mp-66) <1 1 1> <0 0 1> 0.000 199.2
CdS (mp-672) <0 0 1> <0 0 1> 0.000 15.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.001 183.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.001 199.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.003 199.2
CsI (mp-614603) <1 1 1> <0 0 1> 0.004 107.3
Mg (mp-153) <0 0 1> <0 0 1> 0.004 61.3
InP (mp-20351) <1 1 1> <0 0 1> 0.005 61.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.007 199.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.014 107.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.015 107.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.019 107.3
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.026 229.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.030 199.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.031 61.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.031 61.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.032 15.3
CdS (mp-672) <1 0 1> <1 0 1> 0.035 32.8
C (mp-48) <1 0 0> <1 0 1> 0.036 229.6
CdS (mp-672) <1 1 1> <1 1 1> 0.046 52.5
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.048 145.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.051 199.2
CdS (mp-672) <1 0 0> <1 0 0> 0.054 29.0
CdS (mp-672) <1 1 0> <1 1 0> 0.054 50.2
Cu (mp-30) <1 0 0> <1 1 1> 0.056 52.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.056 183.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.057 183.9
YVO4 (mp-19133) <1 0 1> <1 1 1> 0.062 210.0
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.062 262.5
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.063 291.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.063 321.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.065 301.3
BN (mp-984) <1 1 1> <1 0 0> 0.066 203.0
Si (mp-149) <1 0 0> <1 0 1> 0.067 360.8
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.068 210.0
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.070 360.8
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.071 229.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.073 46.0
AlN (mp-661) <1 1 1> <0 0 1> 0.075 229.8
Te2W (mp-22693) <1 1 1> <0 0 1> 0.081 229.8
AlN (mp-661) <1 0 0> <1 0 0> 0.082 174.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.082 199.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.084 199.2
GaAs (mp-2534) <1 0 0> <1 1 1> 0.084 262.5
Mg (mp-153) <1 1 0> <0 0 1> 0.088 229.8
Mg (mp-153) <1 1 1> <1 0 1> 0.090 360.8
GaN (mp-804) <1 1 0> <1 0 1> 0.093 262.4
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.095 210.0
GaP (mp-2490) <1 0 0> <1 0 1> 0.100 360.8
NaCl (mp-22862) <1 1 0> <1 0 1> 0.100 229.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
387 77 88 0 0 0
77 387 88 0 0 0
88 88 368 0 0 0
0 0 0 169 0 0
0 0 0 0 169 0
0 0 0 0 0 155
Compliance Tensor Sij (10-12Pa-1)
2.8 -0.4 -0.6 0 0 0
-0.4 2.8 -0.6 0 0 0
-0.6 -0.6 3 0 0 0
0 0 0 5.9 0 0
0 0 0 0 5.9 0
0 0 0 0 0 6.4
Shear Modulus GV
158 GPa
Bulk Modulus KV
183 GPa
Shear Modulus GR
157 GPa
Bulk Modulus KR
183 GPa
Shear Modulus GVRH
158 GPa
Bulk Modulus KVRH
183 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.16

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Be_sv Cr_pv
Final Energy/Atom
-5.9301 eV
Corrected Energy
-71.1618 eV
-71.1618 eV = -71.1618 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58697

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)