material

Sc2NCl2

ID:

mp-28480

DOI:

10.17188/1202579


Material Details

Final Magnetic Moment
0.015 μB

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

Magnetic Ordering
NM
Formation Energy / Atom
-2.298 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
3.09 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
InSb (mp-20012) <1 1 1> <0 0 1> 0.000 304.8
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.001 161.2
GaP (mp-2490) <1 1 0> <1 0 0> 0.001 128.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.001 304.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.001 157.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.003 186.8
CdS (mp-672) <1 0 1> <1 1 1> 0.003 226.8
MgO (mp-1265) <1 0 0> <1 0 1> 0.005 269.6
C (mp-66) <1 0 0> <1 0 1> 0.005 101.1
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.006 128.9
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.007 283.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.008 68.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.008 68.8
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.009 128.9
C (mp-48) <0 0 1> <0 0 1> 0.011 68.8
Ni (mp-23) <1 1 0> <1 0 0> 0.012 193.4
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.012 161.2
TiO2 (mp-390) <1 1 0> <1 0 0> 0.013 257.9
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.014 322.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.014 157.3
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.014 225.6
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.015 161.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.025 68.8
Mg (mp-153) <1 1 0> <1 0 0> 0.029 257.9
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.033 269.6
Si (mp-149) <1 1 0> <1 0 0> 0.040 128.9
Ga2O3 (mp-886) <1 1 1> <1 1 1> 0.042 170.1
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.043 128.9
GaTe (mp-542812) <1 0 0> <1 0 0> 0.043 322.3
C (mp-48) <1 0 1> <1 0 0> 0.044 257.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.045 275.3
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.055 290.1
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.057 235.9
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.063 290.1
Ag (mp-124) <1 1 0> <1 0 0> 0.063 96.7
WS2 (mp-224) <1 0 1> <1 1 0> 0.065 279.1
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.068 235.9
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.071 161.2
InAs (mp-20305) <1 1 0> <1 0 1> 0.074 269.6
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.074 269.6
SiC (mp-11714) <1 1 0> <1 0 1> 0.076 269.6
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.081 55.8
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.082 170.1
Si (mp-149) <1 1 1> <0 0 1> 0.087 157.3
Cu (mp-30) <1 1 1> <0 0 1> 0.094 68.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.094 157.3
CsI (mp-614603) <1 1 0> <1 0 0> 0.095 257.9
GaN (mp-804) <0 0 1> <0 0 1> 0.098 118.0
CdSe (mp-2691) <1 1 0> <1 0 1> 0.099 269.6
GaN (mp-804) <1 0 0> <1 1 0> 0.100 223.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 39 1 1 0 0
39 158 1 -1 0 0
1 1 7 0 0 0
1 -1 0 1 0 0
0 0 0 0 1 1
0 0 0 0 1 60
Compliance Tensor Sij (10-12Pa-1)
6.8 -1.7 -1 -9.4 0 0
-1.7 6.8 -1 9.4 0 0
-1 -1 145.4 0 0 0
-9.4 9.4 0 1412.2 0 0
0 0 0 0 1412.2 -18.9
0 0 0 0 -18.9 17
Shear Modulus GV
31 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
95.71
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ta2CS2 (mp-7814) 0.1005 0.000 3
Sc2CCl2 (mp-28479) 0.1395 0.000 3
Ta2CS2 (mp-559976) 0.1985 0.007 3
Nb2CS2 (mp-5745) 0.0812 0.022 3
Nb2CS2 (mp-4384) 0.0815 0.016 3
SrLa6OsI12 (mp-567419) 0.6464 0.000 4
NaLa6OsI12 (mp-569905) 0.5526 0.000 4
LiMnFeF6 (mp-566418) 0.7434 0.000 4
LiTi(SeO)2 (mp-1072633) 0.6392 1.437 4
LiCaNiF6 (mp-608204) 0.7396 0.011 4
CrSe2 (mvc-13180) 0.3912 0.012 2
CrSe2 (mvc-11653) 0.3870 0.243 2
Na2Cl (mp-990084) 0.4007 0.101 2
PbI2 (mp-567246) 0.4027 0.001 2
CrSe2 (mp-1009581) 0.3973 0.189 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: Sc_sv N Cl
Final Energy/Atom
-6.9230 eV
Corrected Energy
-34.6148 eV
-34.6148 eV = -34.6148 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)