material

ScCl

ID:

mp-27507

DOI:

10.17188/1201724

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

Tags: Scandium(I) chloride

Material Details

Final Magnetic Moment
1.545 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
-1.721 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.021 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
2.55 g/cm3

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

Decomposes To
Sc7Cl10 + Sc
Band Gap
0.000 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
GaSb (mp-1156) <1 1 1> <0 0 1> 0.000 201.0
Al (mp-134) <1 1 0> <1 0 0> 0.001 207.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.002 201.0
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.002 207.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.002 201.0
CdS (mp-672) <0 0 1> <0 0 1> 0.003 137.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.007 137.5
BN (mp-984) <1 0 1> <0 0 1> 0.007 222.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.011 169.2
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.012 253.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.013 201.0
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.015 126.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.020 222.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.023 137.5
TePb (mp-19717) <1 1 1> <0 0 1> 0.028 74.0
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.029 180.0
C (mp-66) <1 1 1> <0 0 1> 0.030 201.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.031 338.5
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.032 349.1
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.032 349.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.038 201.0
PbS (mp-21276) <1 0 0> <1 1 0> 0.040 180.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.046 201.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.046 31.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.047 211.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.051 296.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.055 201.0
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.056 264.4
CdS (mp-672) <1 0 1> <0 0 1> 0.056 327.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.058 169.2
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.059 222.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.063 158.7
PbS (mp-21276) <1 1 0> <0 0 1> 0.068 253.9
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.069 243.3
LiF (mp-1138) <1 1 0> <0 0 1> 0.075 211.6
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.075 327.9
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.079 253.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.079 95.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.084 327.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.087 169.2
Mg (mp-153) <1 1 0> <0 0 1> 0.090 285.6
Mg (mp-153) <1 0 0> <0 0 1> 0.091 264.4
Al (mp-134) <1 1 1> <0 0 1> 0.095 201.0
MgO (mp-1265) <1 1 0> <0 0 1> 0.096 126.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.099 222.1
BN (mp-984) <1 0 0> <0 0 1> 0.108 306.7
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.108 148.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.112 285.6
InP (mp-20351) <1 1 0> <0 0 1> 0.113 253.9
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.114 349.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
66 26 2 -1 0 0
26 66 2 1 0 0
2 2 7 -0 0 0
-1 1 -0 0 0 0
0 0 0 0 0 -1
0 0 0 0 -1 20
Compliance Tensor Sij (10-12Pa-1)
18.9 -8 -2.7 45.6 0 0
-8 18.9 -2.7 -45.6 0 0
-2.7 -2.7 147.5 0 0 0
45.6 -45.6 0 2417.8 0 0
0 0 0 0 2417.8 91.2
0 0 0 0 91.2 53.9
Shear Modulus GV
11 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
56.34
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Cl Sc_sv
Final Energy/Atom
-5.5132 eV
Corrected Energy
-22.0529 eV
-22.0529 eV = -22.0529 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1004

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)