material

Sc3IrC4

ID:

mp-570074

DOI:

10.17188/1275456


Tags: Triscandium iridium tetracarbide

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
-0.500 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
6.62 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.015 275.4
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.022 151.3
SiC (mp-11714) <1 1 1> <0 1 0> 0.024 275.4
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.030 214.2
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.038 69.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.046 113.9
ZrO2 (mp-2858) <1 0 -1> <1 1 -1> 0.052 179.5
Cu (mp-30) <1 1 1> <1 1 1> 0.062 113.9
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.065 275.4
Fe2O3 (mp-24972) <1 1 0> <0 1 0> 0.082 122.4
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.085 214.2
AlN (mp-661) <0 0 1> <1 1 -1> 0.151 269.2
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.189 214.2
YAlO3 (mp-3792) <1 1 1> <1 0 -1> 0.192 253.1
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.195 244.8
GaN (mp-804) <1 1 0> <1 0 0> 0.219 207.6
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.241 306.0
PbSe (mp-2201) <1 0 0> <0 1 0> 0.254 275.4
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.259 336.6
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.260 336.6
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.274 336.6
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.289 302.6
Al (mp-134) <1 0 0> <0 1 0> 0.294 244.8
SiC (mp-7631) <0 0 1> <0 1 0> 0.299 336.6
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.301 244.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.304 302.6
SiC (mp-11714) <1 0 0> <1 0 -1> 0.306 253.1
PbSe (mp-2201) <1 1 0> <1 0 1> 0.307 109.7
SiC (mp-11714) <0 0 1> <0 1 0> 0.314 336.6
GaSb (mp-1156) <1 1 0> <1 0 1> 0.316 109.7
Ag (mp-124) <1 1 0> <1 0 1> 0.319 219.4
GaSb (mp-1156) <1 0 0> <0 1 0> 0.325 275.4
CdSe (mp-2691) <1 1 0> <1 0 1> 0.331 109.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.339 207.6
Al (mp-134) <1 1 1> <0 1 0> 0.342 306.0
ZnO (mp-2133) <1 1 0> <1 0 0> 0.345 207.6
ZnO (mp-2133) <1 0 0> <1 1 0> 0.347 302.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.358 276.8
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.359 302.6
SiC (mp-8062) <1 1 1> <1 1 0> 0.362 302.6
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.367 122.4
GaN (mp-804) <0 0 1> <1 1 0> 0.373 151.3
Au (mp-81) <1 1 0> <1 0 1> 0.376 219.4
CdSe (mp-2691) <1 0 0> <0 1 0> 0.390 275.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.401 207.6
LiGaO2 (mp-5854) <0 1 0> <1 1 -1> 0.406 269.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.411 69.2
Al (mp-134) <1 1 0> <1 0 0> 0.412 69.2
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.413 214.2
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.414 207.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
338 106 104 0 35 0
106 377 119 0 25 0
104 119 371 0 25 0
0 0 0 126 0 8
35 25 25 0 115 0
0 0 0 8 0 118
Compliance Tensor Sij (10-12Pa-1)
3.5 -0.7 -0.7 0 -0.7 0
-0.7 3.1 -0.8 0 -0.3 0
-0.7 -0.8 3.2 0 -0.3 0
0 0 0 8 0 -0.6
-0.7 -0.3 -0.3 0 9 0
0 0 0 -0.6 0 8.5
Shear Modulus GV
122 GPa
Bulk Modulus KV
194 GPa
Shear Modulus GR
121 GPa
Bulk Modulus KR
186 GPa
Shear Modulus GVRH
121 GPa
Bulk Modulus KVRH
190 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ir C
Final Energy/Atom
-8.5951 eV
Corrected Energy
-137.5209 eV
-137.5209 eV = -137.5209 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 415137

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)