material

Sc2CCl2

ID:

mp-28479

DOI:

10.17188/1202577

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

Tags: Discandium dichloride carbide - 1T

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
-1.783 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
2.76 g/cm3

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

Decomposes To
Stable
Band Gap
0.882 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
P3m1 [164]
Hall
-P 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]
GdScO3 (mp-5690) <0 1 1> <1 0 0> -0.002 278.7
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.001 174.2
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.001 174.2
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.002 326.9
ZnO (mp-2133) <1 0 1> <1 0 0> 0.002 243.8
InP (mp-20351) <1 1 0> <1 1 1> 0.003 244.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.006 267.8
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.006 313.5
C (mp-66) <1 1 0> <1 1 0> 0.007 181.0
InP (mp-20351) <1 0 0> <1 1 0> 0.007 181.0
Ni (mp-23) <1 1 1> <1 0 0> 0.010 174.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.011 278.7
PbS (mp-21276) <1 1 0> <1 0 0> 0.017 104.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.018 104.5
LiF (mp-1138) <1 1 1> <1 0 0> 0.019 174.2
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.019 254.3
PbS (mp-21276) <1 0 0> <1 1 0> 0.022 181.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.022 195.7
BN (mp-984) <1 0 0> <1 0 0> 0.024 174.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.024 104.5
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.025 174.2
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.027 329.7
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.031 181.0
ZnO (mp-2133) <1 1 1> <1 0 0> 0.032 313.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.035 133.9
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.035 60.3
Al (mp-134) <1 1 1> <1 0 0> 0.037 174.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.037 123.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.038 123.6
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.040 326.9
Mg (mp-153) <1 1 0> <1 0 0> 0.040 174.2
C (mp-48) <1 0 1> <1 0 1> 0.046 254.3
MgO (mp-1265) <1 1 0> <1 0 0> 0.050 104.5
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.059 290.6
CdS (mp-672) <1 0 0> <1 0 1> 0.059 145.3
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.061 278.7
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.064 174.2
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.065 278.1
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.074 301.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.081 319.4
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.082 313.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.087 243.8
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.088 278.1
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.094 154.5
NaCl (mp-22862) <1 1 0> <1 0 0> 0.100 139.3
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.110 109.0
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.111 109.0
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.114 326.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.116 195.7
Cu (mp-30) <1 0 0> <1 0 0> 0.118 104.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
144 35 1 -1 0 0
35 144 1 1 0 0
1 1 -1 0 0 0
-1 1 0 0 0 0
0 0 0 0 0 -1
0 0 0 0 -1 54
Compliance Tensor Sij (10-12Pa-1)
7.6 -2 6.1 28 0 0
-2 7.6 6.1 -28 0 0
6.1 6.1 -1385.4 0 0 0
28 -28 0 4032.5 0 0
0 0 0 0 4032.5 56
0 0 0 0 56 19.2
Shear Modulus GV
28 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
-1 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
112.65
Poisson's Ratio
0.21

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.51 0.00 0.00
0.00 8.51 0.00
0.00 0.00 3.12
Dielectric Tensor εij (total)
29.71 0.00 0.00
0.00 29.71 -0.00
0.00 -0.00 3.40
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.71
Polycrystalline dielectric constant εpoly
(total)
20.94
Refractive Index n
2.59
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: C Cl Sc_sv
Final Energy/Atom
-6.6613 eV
Corrected Energy
-33.3067 eV
-33.3067 eV = -33.3067 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.45 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.76 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.04 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
2.35 eV
derivative discontinuity
functional
GLLB-SC
0.59 eV

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ICSD IDs
  • 59124

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)