material

SmCl3

ID:

mp-867875

DOI:

10.17188/1312235

Warnings: [?]
  1. Volume change > 20.0%

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
Non-magnetic
Formation Energy / Atom
-2.645 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
2.86 g/cm3

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

Decomposes To
Stable
Band Gap
3.491 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
  • 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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 80.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 240.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.000 240.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.000 240.1
GaN (mp-804) <0 0 1> <0 0 1> 0.000 80.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 80.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 80.0
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.001 263.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.002 240.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.002 322.4
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.002 310.2
InP (mp-20351) <1 1 1> <0 0 1> 0.005 240.1
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.005 358.2
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.005 358.2
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.006 143.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.006 286.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.008 286.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.008 179.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.008 240.1
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.008 263.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.010 358.2
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.010 248.2
TiO2 (mp-390) <1 1 1> <1 0 1> 0.011 263.0
Mg (mp-153) <1 1 0> <1 0 0> 0.012 322.4
Mg (mp-153) <1 0 1> <1 0 0> 0.012 286.6
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.012 107.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.012 358.2
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.012 124.1
PbS (mp-21276) <1 1 0> <1 0 0> 0.012 250.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.013 240.1
TeO2 (mp-2125) <0 1 0> <1 1 1> 0.014 202.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.014 358.2
GaN (mp-804) <1 0 0> <1 0 0> 0.014 250.8
Ge (mp-32) <1 1 1> <0 0 1> 0.014 240.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.016 179.1
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.016 107.5
MgO (mp-1265) <1 1 0> <1 0 0> 0.016 179.1
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.017 286.6
GaTe (mp-542812) <0 0 1> <1 1 0> 0.017 310.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.017 240.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.019 80.0
InP (mp-20351) <1 1 0> <1 0 0> 0.019 250.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.019 240.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.020 80.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.021 179.1
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.022 322.4
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.023 250.8
C (mp-66) <1 0 0> <1 0 0> 0.025 322.4
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.026 286.6
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.026 286.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 0 1 0 0 0
0 1 1 0 0 0
1 1 64 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
1157.3 -452 -6.4 0 0 0
-452 1157.3 -6.4 0 0 0
-6.4 -6.4 15.8 0 0 0
0 0 0 1685.3 0 0
0 0 0 0 1685.3 0
0 0 0 0 0 3218.8
Shear Modulus GV
5 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
52.10
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Sm_3 Cl
Final Energy/Atom
-4.7652 eV
Corrected Energy
-38.1213 eV
-38.1213 eV = -38.1213 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)