material

BCl3

ID:

mp-23184

DOI:

10.17188/1199305

Warnings: [?]
  1. Volume change > 20.0%

Tags: Boron 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
-1.417 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
1.40 g/cm3

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

Decomposes To
Stable
Band Gap
4.714 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/m [176]
Hall
-P 6c
Point Group
6/m
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]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 327.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.000 99.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.001 148.8
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.001 307.4
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.001 245.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 327.1
GaN (mp-804) <1 0 1> <1 0 1> 0.001 307.4
AlN (mp-661) <1 0 0> <1 1 0> 0.001 171.8
Ni (mp-23) <1 1 0> <1 0 0> 0.002 297.6
Au (mp-81) <1 0 0> <1 1 1> 0.002 279.8
AlN (mp-661) <0 0 1> <0 0 1> 0.002 109.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.002 109.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.002 109.0
GaN (mp-804) <1 0 0> <1 0 1> 0.002 307.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.003 109.0
BN (mp-984) <1 1 0> <1 0 0> 0.003 99.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.003 347.2
BN (mp-984) <1 0 0> <1 1 0> 0.003 171.8
InP (mp-20351) <1 0 0> <1 1 1> 0.003 279.8
GaN (mp-804) <0 0 1> <0 0 1> 0.003 36.3
Ag (mp-124) <1 0 0> <1 1 1> 0.003 279.8
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.003 198.4
Ga2O3 (mp-886) <1 1 -1> <1 0 1> 0.004 245.9
TeO2 (mp-2125) <0 1 0> <1 1 1> 0.004 279.8
C (mp-48) <0 0 1> <1 0 0> 0.004 148.8
KCl (mp-23193) <1 0 0> <1 0 1> 0.004 123.0
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.004 257.7
C (mp-66) <1 0 0> <1 1 0> 0.004 257.7
CdS (mp-672) <0 0 1> <0 0 1> 0.004 109.0
Al (mp-134) <1 0 0> <1 0 1> 0.004 245.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.005 254.4
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.005 254.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.005 248.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.005 248.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.005 254.4
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.005 257.7
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.005 181.7
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.005 184.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.005 148.8
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.005 148.8
AlN (mp-661) <1 0 1> <1 0 0> 0.005 297.6
WS2 (mp-224) <1 0 0> <0 0 1> 0.005 181.7
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.005 245.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.006 254.4
NaCl (mp-22862) <1 1 0> <0 0 1> 0.006 181.7
CsI (mp-614603) <1 1 1> <0 0 1> 0.006 109.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.006 145.4
Mg (mp-153) <0 0 1> <1 0 0> 0.006 248.0
LiF (mp-1138) <1 0 0> <1 0 1> 0.006 245.9
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.006 198.4
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 1 -0 -0 0
1 1 2 0 0 0
-0 -0 0 0 0 -0
-0 -0 0 0 0 -0
0 0 0 -0 0 1
Compliance Tensor Sij (10-12Pa-1)
483.2 -93.8 -147.7 0 0 0
-93.8 483.2 -147.7 0 0 0
-147.7 -147.7 756.9 0 0 0
0 0 0 4838.7 0 0
0 0 0 0 4838.7 0
0 0 0 0 0 1153.9
Shear Modulus GV
1 GPa
Bulk Modulus KV
1 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
0 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
2.61
Poisson's Ratio
0.31

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.17 -0.00 -0.00
0.00 2.17 0.00
0.00 -0.00 1.76
Dielectric Tensor εij (total)
2.41 0.00 -0.00
0.00 2.41 0.00
-0.00 -0.00 1.77
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.03
Polycrystalline dielectric constant εpoly
(total)
2.20
Refractive Index n
1.43
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: B Cl
Final Energy/Atom
-4.0267 eV
Corrected Energy
-32.2133 eV
-32.2133 eV = -32.2133 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 27869
  • 24526

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)