material

BeCl2

ID:

mp-23267

DOI:

10.17188/1199378


Tags: Beryllium chloride - alpha Beryllium chloride

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
-1.827 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
1.66 g/cm3

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

Decomposes To
Stable
Band Gap
6.332 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
Ibam [72]
Hall
-I 2 2c
Point Group
mmm
Crystal System
orthorhombic

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]
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.001 204.1
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.001 272.1
AlN (mp-661) <1 1 0> <1 0 0> 0.002 244.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.002 361.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.002 361.3
C (mp-48) <1 1 0> <1 1 0> 0.002 165.3
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.002 271.0
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.003 111.6
AlN (mp-661) <1 1 1> <0 1 1> 0.003 253.6
BN (mp-984) <0 0 1> <0 1 1> 0.003 317.0
InSb (mp-20012) <1 0 0> <0 1 0> 0.003 223.1
CdS (mp-672) <1 0 1> <1 1 0> 0.003 165.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.004 150.5
CdTe (mp-406) <1 0 0> <0 1 0> 0.004 223.1
Ni (mp-23) <1 0 0> <0 1 0> 0.004 111.6
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.005 55.8
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.005 248.0
CdS (mp-672) <1 1 0> <1 0 0> 0.005 305.0
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.005 210.8
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.006 167.4
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.006 272.1
PbS (mp-21276) <1 1 0> <1 0 1> 0.007 204.1
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.007 317.0
Mg (mp-153) <0 0 1> <0 0 1> 0.007 361.3
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.007 180.6
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.008 248.0
SiC (mp-11714) <1 0 1> <1 1 0> 0.008 165.3
InP (mp-20351) <1 1 0> <1 0 1> 0.008 204.1
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.008 253.6
GaN (mp-804) <1 0 0> <0 0 1> 0.008 120.4
MgO (mp-1265) <1 1 0> <1 0 1> 0.008 204.1
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.008 55.8
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.008 305.0
YAlO3 (mp-3792) <0 1 1> <0 1 1> 0.009 190.2
GaP (mp-2490) <1 0 0> <1 1 0> 0.009 248.0
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.009 126.8
CdS (mp-672) <1 1 1> <0 1 1> 0.009 317.0
Al (mp-134) <1 0 0> <0 0 1> 0.009 210.8
LiNbO3 (mp-3731) <0 0 1> <0 1 1> 0.009 190.2
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.010 183.0
Ge (mp-32) <1 1 0> <1 0 0> 0.010 183.0
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.010 120.4
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.010 55.8
Fe3O4 (mp-19306) <1 1 0> <1 0 1> 0.011 204.1
Te2W (mp-22693) <0 1 0> <1 1 0> 0.011 165.3
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.011 305.0
CdS (mp-672) <0 0 1> <0 1 0> 0.011 278.9
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.011 68.0
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.011 126.8
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.012 136.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 1 1 0 0 0
1 2 2 0 0 0
1 2 52 0 0 0
0 0 0 1 0 0
0 0 0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
501.6 -180.4 -8.4 0 0 0
-180.4 573.2 -12.1 0 0 0
-8.4 -12.1 19.9 0 0 0
0 0 0 1393.4 0 0
0 0 0 0 3649.1 0
0 0 0 0 0 2902.7
Shear Modulus GV
4 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
35.27
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.48 0.00 -0.13
0.00 2.19 0.00
-0.13 0.00 2.25
Dielectric Tensor εij (total)
3.95 -0.00 -0.67
-0.00 2.51 -0.00
-0.67 -0.00 2.82
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.31
Polycrystalline dielectric constant εpoly
(total)
3.10
Refractive Index n
1.52
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Be_sv Cl
Final Energy/Atom
-3.9059 eV
Corrected Energy
-23.4355 eV
-23.4355 eV = -23.4355 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31696
  • 92583

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)