material

BiCl3

ID:

mp-22908

DOI:

10.17188/1199074


Tags: Bismuth 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
-1.378 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
4.18 g/cm3

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

Decomposes To
Stable
Band Gap
3.355 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
Pnma [62]
Hall
-P 2ac 2n
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]
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.000 227.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.002 284.2
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.002 284.2
GaN (mp-804) <0 0 1> <1 0 0> 0.003 295.2
GaN (mp-804) <1 0 0> <0 0 1> 0.004 170.5
PbSe (mp-2201) <1 1 0> <1 0 0> 0.004 221.4
CdS (mp-672) <1 1 0> <0 1 1> 0.004 247.6
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.005 170.5
CdS (mp-672) <1 0 0> <0 0 1> 0.005 56.8
C (mp-48) <0 0 1> <0 0 1> 0.006 341.0
GaSb (mp-1156) <1 1 0> <1 0 0> 0.007 221.4
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.008 179.5
Cu (mp-30) <1 1 1> <0 1 0> 0.009 179.5
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.010 279.5
Cu (mp-30) <1 0 0> <0 0 1> 0.010 284.2
CdS (mp-672) <1 0 1> <1 0 0> 0.011 295.2
CdSe (mp-2691) <1 1 0> <1 0 0> 0.011 221.4
Mg (mp-153) <1 0 0> <0 0 1> 0.012 170.5
YAlO3 (mp-3792) <1 1 1> <0 1 1> 0.012 247.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.012 284.2
Mg (mp-153) <0 0 1> <1 0 1> 0.015 279.5
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.015 284.2
Au (mp-81) <1 1 0> <0 1 1> 0.016 247.6
C (mp-66) <1 1 1> <0 1 0> 0.018 179.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.019 170.5
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.019 279.5
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.020 170.5
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.020 221.4
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.020 221.4
InP (mp-20351) <1 0 0> <1 0 1> 0.021 279.5
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.021 179.5
CdWO4 (mp-19387) <0 0 1> <0 1 1> 0.022 247.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.023 295.2
BN (mp-984) <1 0 1> <1 0 1> 0.024 279.5
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.024 170.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.025 170.5
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.025 221.4
Ag (mp-124) <1 1 0> <0 1 1> 0.026 247.6
SiC (mp-8062) <1 1 0> <1 0 0> 0.027 221.4
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.028 285.1
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.030 341.0
Ag (mp-124) <1 0 0> <0 0 1> 0.030 170.5
SiC (mp-7631) <1 0 0> <0 0 1> 0.031 341.0
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.031 179.5
InSb (mp-20012) <1 0 0> <0 1 0> 0.032 179.5
CdTe (mp-406) <1 0 0> <0 1 0> 0.032 179.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.033 295.2
C (mp-48) <1 0 1> <1 0 0> 0.034 295.2
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.035 179.5
Au (mp-81) <1 0 0> <0 0 1> 0.036 170.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
4 4 0 0 0 0
4 32 1 0 0 0
0 1 6 0 0 0
0 0 0 4 0 0
0 0 0 0 2 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
275.1 -37.5 8 0 0 0
-37.5 36.9 -8.7 0 0 0
8 -8.7 166.7 0 0 0
0 0 0 233.4 0 0
0 0 0 0 528.7 0
0 0 0 0 0 167.2
Shear Modulus GV
5 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
4.25
Poisson's Ratio
0.14

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.46 0.00 -0.00
-0.00 3.57 0.00
0.00 -0.00 4.76
Dielectric Tensor εij (total)
5.43 0.00 -0.00
0.00 5.86 0.00
-0.00 -0.00 170.09
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.93
Polycrystalline dielectric constant εpoly
(total)
60.46
Refractive Index n
1.98
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Cl Bi
Final Energy/Atom
-3.2888 eV
Corrected Energy
-52.6214 eV
-52.6214 eV = -52.6214 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2866
  • 41179

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)