material

Sc3RuC4

ID:

mp-8996

DOI:

10.17188/1312911


Tags: High pressure experimental phase Scandium ruthenium carbide (3/1/4) - LT Scandium ruthenium carbide (3/1/4) Scandium ruthenium carbide (3/1/4) - HT

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
-0.468 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
5.06 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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

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]
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.013 220.3
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.014 150.1
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.020 105.1
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.030 289.8
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.045 220.3
Al (mp-134) <1 0 0> <0 0 1> 0.049 195.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.054 195.2
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.058 30.0
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.073 315.2
InP (mp-20351) <1 0 0> <0 1 1> 0.074 176.2
Al2O3 (mp-1143) <1 1 0> <0 1 1> 0.087 220.3
AlN (mp-661) <1 0 0> <0 1 0> 0.089 124.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.097 210.2
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.104 208.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.113 255.2
ZnO (mp-2133) <1 0 0> <0 1 1> 0.134 88.1
SiC (mp-11714) <1 0 0> <0 1 0> 0.136 124.3
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.143 255.2
GaSe (mp-1943) <0 0 1> <0 1 1> 0.156 88.1
Mg (mp-153) <1 1 1> <1 1 1> 0.156 213.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.157 285.2
SiC (mp-7631) <1 0 1> <0 0 1> 0.162 330.3
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.164 115.9
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.164 195.2
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.168 285.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.169 285.2
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.169 270.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.171 75.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.175 150.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.178 225.2
Al2O3 (mp-1143) <1 1 1> <0 0 1> 0.180 225.2
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.180 69.6
LaF3 (mp-905) <1 1 1> <0 1 0> 0.185 207.1
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.191 330.3
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.191 173.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.196 240.2
LaF3 (mp-905) <1 1 0> <1 1 0> 0.197 278.5
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.204 115.9
GaTe (mp-542812) <0 0 1> <1 0 0> 0.209 223.9
CeO2 (mp-20194) <1 1 1> <0 1 1> 0.211 308.4
YAlO3 (mp-3792) <1 1 0> <0 1 1> 0.214 220.3
Ge (mp-32) <1 1 1> <0 0 1> 0.214 285.2
Al (mp-134) <1 1 1> <0 0 1> 0.218 225.2
Si (mp-149) <1 1 1> <0 1 1> 0.219 308.4
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.221 115.9
GaTe (mp-542812) <1 0 1> <0 1 0> 0.228 290.0
GaSe (mp-1943) <1 1 1> <0 0 1> 0.242 120.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.248 120.1
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.249 240.2
GaSe (mp-1943) <1 0 1> <1 0 0> 0.264 279.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
369 127 147 0 0 0
127 361 80 0 0 0
147 80 236 0 0 0
0 0 0 110 0 0
0 0 0 0 128 0
0 0 0 0 0 127
Compliance Tensor Sij (10-12Pa-1)
3.9 -0.9 -2.1 0 0 0
-0.9 3.2 -0.5 0 0 0
-2.1 -0.5 5.7 0 0 0
0 0 0 9.1 0 0
0 0 0 0 7.8 0
0 0 0 0 0 7.9
Shear Modulus GV
114 GPa
Bulk Modulus KV
186 GPa
Shear Modulus GR
107 GPa
Bulk Modulus KR
174 GPa
Shear Modulus GVRH
111 GPa
Bulk Modulus KVRH
180 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sc3FeC4 (mp-3155) 0.3453 0.000 3
Sc3OsC4 (mp-867215) 0.2821 0.000 3
Sc3RhC4 (mp-1078784) 0.1502 0.006 3
Sc3IrC4 (mp-1092328) 0.2609 0.003 3
Sc3OsC4 (mp-1095043) 0.0831 0.002 3
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: C Sc_sv Ru_pv
Final Energy/Atom
-8.6151 eV
Corrected Energy
-68.9205 eV
-68.9205 eV = -68.9205 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 420077
  • 72864
  • 420074
Submitted by
User remarks:
  • High pressure experimental phase
  • Scandium ruthenium carbide (3/1/4) - HT

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)