material

SbCl3

ID:

mp-22872

DOI:

10.17188/1199039

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in b lattice parameter during relaxation.

Tags: Antimony Chloride Antimony trichloride

Material Details

Final Magnetic Moment
-0.001 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
-1.314 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
2.63 g/cm3

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

Decomposes To
Stable
Band Gap
3.742 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]
CdTe (mp-406) <1 1 0> <1 0 0> 0.000 248.9
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 0.000 123.2
InSb (mp-20012) <1 1 0> <1 0 0> 0.001 248.9
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 0.001 248.9
GaN (mp-804) <1 0 0> <0 1 1> 0.001 268.7
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.001 105.4
Au (mp-81) <1 0 0> <0 1 0> 0.001 259.9
PbSe (mp-2201) <1 1 0> <1 0 0> 0.002 165.9
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.002 248.9
Cu (mp-30) <1 1 0> <1 0 0> 0.002 165.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.002 83.0
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.002 246.5
Ni (mp-23) <1 0 0> <0 1 0> 0.002 195.0
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.002 324.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.002 308.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.003 308.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.003 308.1
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.003 308.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.003 308.1
BN (mp-984) <0 0 1> <0 0 1> 0.003 246.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.003 308.1
SiC (mp-11714) <1 1 0> <0 1 1> 0.003 268.7
Ag (mp-124) <1 0 0> <0 1 0> 0.003 259.9
GaSb (mp-1156) <1 1 0> <1 0 0> 0.003 165.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.003 308.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.004 184.9
AlN (mp-661) <0 0 1> <0 0 1> 0.004 308.1
Ni (mp-23) <1 1 0> <0 0 1> 0.004 308.1
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 0.004 248.9
AlN (mp-661) <1 0 0> <0 1 0> 0.005 324.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.005 184.9
CdSe (mp-2691) <1 1 0> <1 0 0> 0.005 165.9
AlN (mp-661) <1 0 1> <0 1 0> 0.005 324.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.005 308.1
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.005 324.9
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 0.006 123.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.006 308.1
C (mp-66) <1 1 1> <0 0 1> 0.006 308.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.006 308.1
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.007 165.9
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.007 324.9
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.007 248.9
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.007 246.5
Cu (mp-30) <1 1 1> <0 0 1> 0.008 184.9
GaN (mp-804) <0 0 1> <0 1 0> 0.008 195.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.008 184.9
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.008 184.9
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.008 130.0
C (mp-48) <0 0 1> <0 0 1> 0.008 308.1
Mg (mp-153) <1 0 0> <0 1 1> 0.010 268.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
9 3 1 0 0 0
3 1 1 0 0 0
1 1 2 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
207.5 -392.6 61.8 0 0 0
-392.6 1593.7 -448.1 0 0 0
61.8 -448.1 676.5 0 0 0
0 0 0 1185.5 0 0
0 0 0 0 767.2 0
0 0 0 0 0 446.2
Shear Modulus GV
1 GPa
Bulk Modulus KV
2 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
2 GPa
Elastic Anisotropy
5.94
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.79 -0.00 -0.00
0.00 2.65 -0.00
0.00 -0.00 3.41
Dielectric Tensor εij (total)
3.60 -0.00 0.00
-0.00 3.29 0.00
0.00 0.00 16.13
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.95
Polycrystalline dielectric constant εpoly
(total)
7.67
Refractive Index n
1.72
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 Sb
Final Energy/Atom
-3.2852 eV
Corrected Energy
-52.5639 eV
-52.5639 eV = -52.5639 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 8258
  • 22191

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)