material

SrC2

ID:

mp-10497

DOI:

10.17188/1187159


Tags: Strontium carbide (1/2) - II

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
0.021 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.021 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
3.15 g/cm3

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

Decomposes To
Sr + C
Band Gap
2.333 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/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic
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%)

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]
CdSe (mp-2691) <1 1 0> <1 0 -1> 0.000 272.8
TiO2 (mp-390) <1 0 1> <1 1 0> 0.001 318.1
Ag (mp-124) <1 0 0> <1 0 -1> 0.002 155.9
GaSb (mp-1156) <1 1 0> <1 0 -1> 0.003 272.8
CsI (mp-614603) <1 1 0> <1 0 0> 0.004 175.0
Au (mp-81) <1 0 0> <1 0 -1> 0.010 155.9
PbSe (mp-2201) <1 1 0> <1 0 -1> 0.010 272.8
SrTiO3 (mp-4651) <0 0 1> <1 0 -1> 0.014 155.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.014 219.8
TiO2 (mp-2657) <1 1 1> <1 0 -1> 0.015 116.9
BaF2 (mp-1029) <1 1 1> <1 0 -1> 0.015 272.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.016 245.0
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.016 175.0
AlN (mp-661) <1 0 0> <1 0 0> 0.016 314.9
Al (mp-134) <1 1 1> <0 0 1> 0.017 282.6
ZnO (mp-2133) <0 0 1> <1 1 0> 0.017 254.5
Fe2O3 (mp-24972) <1 1 1> <0 0 1> 0.020 125.6
ZnO (mp-2133) <1 1 1> <1 0 -1> 0.022 350.7
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.022 269.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.022 282.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.025 245.0
ZnTe (mp-2176) <1 1 0> <1 0 -1> 0.026 272.8
C (mp-66) <1 1 1> <1 0 -1> 0.026 155.9
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.026 175.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.028 279.9
Al2O3 (mp-1143) <1 1 0> <0 0 1> 0.029 219.8
Mg (mp-153) <0 0 1> <0 0 1> 0.029 157.0
Ga2O3 (mp-886) <0 1 0> <1 0 1> 0.029 215.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.030 282.6
CaCO3 (mp-3953) <0 0 1> <1 0 -1> 0.031 155.9
InAs (mp-20305) <1 1 0> <1 0 -1> 0.032 272.8
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.035 175.0
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.035 219.8
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.035 269.4
WS2 (mp-224) <1 0 0> <0 0 1> 0.036 314.0
C (mp-48) <1 1 0> <0 1 0> 0.038 265.7
LiAlO2 (mp-3427) <1 1 0> <1 1 -1> 0.038 329.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.039 175.0
GaP (mp-2490) <1 1 1> <1 0 0> 0.039 105.0
Bi2Te3 (mp-34202) <1 0 0> <1 0 0> 0.041 140.0
WSe2 (mp-1821) <0 0 1> <1 1 -1> 0.041 329.5
MoSe2 (mp-1634) <0 0 1> <1 1 -1> 0.042 329.5
C (mp-66) <1 0 0> <1 0 1> 0.044 215.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.047 245.0
MgF2 (mp-1249) <1 0 0> <1 0 -1> 0.048 116.9
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.049 105.0
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.050 254.5
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 -1> 0.054 155.9
Mg (mp-153) <1 0 1> <0 1 1> 0.055 246.9
BN (mp-984) <0 0 1> <1 0 0> 0.057 175.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 53 24 0 -5 0
53 67 30 0 -6 0
24 30 75 0 -2 0
0 0 0 13 0 -13
-5 -6 -2 0 8 0
0 0 0 -13 0 41
Compliance Tensor Sij (10-12Pa-1)
40.5 -32.3 -0.1 0 -1.3 0
-32.3 45.1 -7.2 0 13.5 0
-0.1 -7.2 16.3 0 -1.4 0
0 0 0 115.5 0 35.8
-1.3 13.5 -1.4 0 128.2 0
0 0 0 35.8 0 35.5
Shear Modulus GV
19 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
44 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
4.04
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: C Sr_sv
Final Energy/Atom
-6.6911 eV
Corrected Energy
-40.1465 eV
-40.1465 eV = -40.1465 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 91051

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)