material

SbCl3

ID:

mp-22872

DOI:

10.17188/1199039

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

Tags: High pressure experimental phase Antimony trichloride Antimony Chloride

Material Details

Final Magnetic Moment
0.002 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.313 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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TlGeF3 (mp-998712) 0.5665 0.028 3
NaClO3 (mp-630949) 0.5677 0.564 3
SeOF2 (mp-27367) 0.4901 0.000 3
PHF2 (mp-24064) 0.4794 0.116 3
NaHO (mp-626000) 0.5644 0.000 3
LaNiSnH (mp-510577) 0.6635 0.000 4
PrNiSnH (mp-510579) 0.6464 0.000 4
NdNiSnH (mp-510580) 0.6398 0.000 4
CeNiSnH (mp-643790) 0.6431 0.000 4
BaHClO (mp-24565) 0.6428 0.000 4
IF3 (mp-29848) 0.4537 0.096 2
SbBr3 (mp-27399) 0.4750 0.000 2
SbBr3 (mp-570005) 0.3857 0.000 2
AsF3 (mp-28027) 0.4069 0.000 2
H3S (mp-1097767) 0.4754 0.496 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: 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
  • 22191
  • 8258
Submitted by
User remarks:
  • High pressure experimental phase
  • Antimony trichloride

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)