material

BiCl3
ID:

mp-22908
DOI:

10.17188/1199074

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
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
NM
Formation Energy / Atom
-1.374 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
3.356 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

Electronic Structure

Topological data for ICSD ID 2866 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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:
Visualize with ELATE
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)
275.2 -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

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
0.00000 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TlInS2 (mp-632539) 0.6034 0.366 3
TlSbF4 (mp-29286) 0.6258 0.000 3
NaCu5C6 (mp-510328) 0.5894 0.562 3
LaClO2 (mp-1078998) 0.5925 0.410 3
K2Se2N (mp-1078456) 0.6251 0.901 3
HPbClO (mp-643364) 0.7000 0.000 4
RbSbBrF3 (mp-555234) 0.7141 0.000 4
KXeO3F (mp-554762) 0.6666 0.542 4
Te2MoCl4O (mp-565472) 0.6629 0.063 4
CuHClO (mp-643743) 0.7189 0.058 4
LaO3 (mp-684706) 0.5762 0.497 2
KF3 (mp-867934) 0.6293 0.000 2
OF3 (mp-974002) 0.5660 0.202 2
Te3Cl2 (mp-27628) 0.5775 0.013 2
SbI3 (mp-569224) 0.6719 0.047 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Bi Cl
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

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 41179
  • 2866
Submitted by
User remarks:
  • Bismuth chloride

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)