material

SbCl5

ID:

mp-23176

DOI:

10.17188/1199296

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

Tags: Antimony(V) chloride - HT Antimony(V) 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
-1.141 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
2.12 g/cm3

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

Decomposes To
Stable
Band Gap
1.823 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/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Mg (mp-153) <0 0 1> <0 0 1> 0.000 166.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.000 67.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 222.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 166.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 166.7
BN (mp-984) <1 0 1> <0 0 1> 0.000 222.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.001 277.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.001 222.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.001 222.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.001 222.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.001 166.7
PbS (mp-21276) <1 1 0> <1 0 0> 0.001 202.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.001 55.6
AlN (mp-661) <1 0 0> <1 0 0> 0.001 202.7
InP (mp-20351) <1 1 0> <1 0 0> 0.002 202.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.002 222.3
MgO (mp-1265) <1 1 0> <1 0 0> 0.003 202.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.003 166.7
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.003 333.4
GaN (mp-804) <0 0 1> <1 0 0> 0.003 135.1
Al (mp-134) <1 1 0> <0 0 1> 0.003 277.8
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.003 222.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.003 166.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.004 277.8
C (mp-66) <1 1 0> <1 0 0> 0.004 270.3
Ni (mp-23) <1 1 0> <0 0 1> 0.004 277.8
CdS (mp-672) <1 0 0> <1 1 0> 0.004 117.0
SiC (mp-11714) <1 1 0> <1 0 0> 0.004 270.3
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.004 202.7
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.005 234.1
NaCl (mp-22862) <1 1 0> <1 0 0> 0.005 135.1
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.005 262.4
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.005 270.3
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.005 234.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.005 202.7
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.006 135.1
ZnO (mp-2133) <1 1 0> <1 0 0> 0.006 270.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.007 222.3
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.007 222.3
AlN (mp-661) <1 1 0> <1 0 0> 0.008 135.1
GaN (mp-804) <1 1 0> <1 0 0> 0.009 270.3
Au (mp-81) <1 1 0> <1 0 0> 0.009 202.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.010 166.7
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.010 135.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.010 222.3
Ge (mp-32) <1 0 0> <0 0 1> 0.010 166.7
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.010 234.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.010 222.3
CsI (mp-614603) <1 1 0> <1 0 0> 0.010 270.3
GaTe (mp-542812) <1 0 1> <1 0 0> 0.011 202.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 1 0 0 0 -0
1 2 0 0 0 -0
0 0 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)
615.4 -178.9 -19.1 0 0 0
-178.9 615.4 -19.1 0 0 0
-19.1 -19.1 420.1 0 0 0
0 0 0 5035.2 0 0
0 0 0 0 5035.2 0
0 0 0 0 0 1588.6
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
2.83
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Cl Sb
Final Energy/Atom
-2.8728 eV
Corrected Energy
-34.4736 eV
-34.4736 eV = -34.4736 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 250363
  • 26589
  • 412111

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)