material

ScRu3C

ID:

mp-7130

DOI:

10.17188/1286623


Tags: Scandium ruthenium carbide (1/3/1)

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
-0.278 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
8.76 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.001 115.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.001 94.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.001 66.8
LiF (mp-1138) <1 1 1> <1 1 1> 0.004 28.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.004 23.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.005 16.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.013 300.7
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.016 307.2
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.016 267.3
PbSe (mp-2201) <1 1 1> <1 1 1> 0.034 202.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.035 86.8
Si (mp-149) <1 0 0> <1 0 0> 0.038 150.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.040 94.5
Ge (mp-32) <1 1 0> <1 1 0> 0.044 47.3
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.044 28.9
GaN (mp-804) <0 0 1> <1 1 1> 0.044 115.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.044 150.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.045 28.9
Ge (mp-32) <1 0 0> <1 0 0> 0.046 33.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.050 217.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.052 259.9
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.053 70.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.053 94.5
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.060 259.9
BN (mp-984) <0 0 1> <1 1 1> 0.066 86.8
GaSb (mp-1156) <1 1 1> <1 1 1> 0.072 202.6
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.077 307.2
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.078 334.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.082 259.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.084 150.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.111 115.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.112 133.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.112 115.7
CdSe (mp-2691) <1 1 1> <1 1 1> 0.113 202.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.121 259.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.129 47.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.136 33.4
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.143 86.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.174 150.4
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.178 212.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.182 189.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.188 202.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.205 47.3
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.206 317.4
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.210 231.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.216 33.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.220 189.0
Mg (mp-153) <0 0 1> <1 1 1> 0.231 115.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.246 212.6
C (mp-48) <0 0 1> <1 1 1> 0.264 202.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
471 115 115 0 0 0
115 471 115 0 0 0
115 115 471 0 0 0
0 0 0 119 0 0
0 0 0 0 119 0
0 0 0 0 0 119
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.5 -0.5 0 0 0
-0.5 2.4 -0.5 0 0 0
-0.5 -0.5 2.4 0 0 0
0 0 0 8.4 0 0
0 0 0 0 8.4 0
0 0 0 0 0 8.4
Shear Modulus GV
143 GPa
Bulk Modulus KV
234 GPa
Shear Modulus GR
137 GPa
Bulk Modulus KR
234 GPa
Shear Modulus GVRH
140 GPa
Bulk Modulus KVRH
234 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: C Sc_sv Ru_pv
Final Energy/Atom
-8.9493 eV
Corrected Energy
-44.7464 eV
-44.7464 eV = -44.7464 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77391

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)