material

SrC2

ID:

mp-2630

DOI:

10.17188/1201147


Tags: Strontium carbide (1/2) - I Strontium carbide (2/1) Strontium carbide (1/2)

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
0.029 eV

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

Energy Above Hull / Atom
0.029 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
3.19 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
1.672 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
SiC (mp-8062) <1 0 0> <0 0 1> 0.000 153.5
Mg (mp-153) <0 0 1> <1 0 1> 0.002 131.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.002 136.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.003 153.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.006 153.5
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.008 131.6
WS2 (mp-224) <0 0 1> <1 0 1> 0.008 131.6
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.011 216.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.011 153.5
CsI (mp-614603) <1 0 0> <0 0 1> 0.012 307.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.015 153.5
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.019 131.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.020 153.5
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.022 131.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.025 153.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.031 153.5
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.032 164.5
TiO2 (mp-390) <1 0 1> <1 0 0> 0.032 281.4
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.034 230.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.035 153.5
Ag (mp-124) <1 1 1> <1 1 0> 0.036 119.4
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.036 259.8
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.037 159.2
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.039 131.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.041 85.3
LaF3 (mp-905) <1 0 0> <1 1 1> 0.041 216.5
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.043 164.5
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.043 131.6
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.043 303.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.044 136.4
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.045 170.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.048 153.5
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.050 253.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.051 278.6
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.052 98.7
GaTe (mp-542812) <1 0 1> <1 0 1> 0.052 98.7
Au (mp-81) <1 1 1> <1 1 0> 0.054 119.4
Cu (mp-30) <1 1 1> <1 1 0> 0.056 159.2
CdS (mp-672) <1 1 0> <1 0 0> 0.057 197.0
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.058 153.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.062 140.7
LiF (mp-1138) <1 1 0> <0 0 1> 0.065 119.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.067 307.0
AlN (mp-661) <0 0 1> <1 1 0> 0.068 159.2
SiC (mp-8062) <1 1 1> <1 1 1> 0.072 303.1
Ag (mp-124) <1 0 0> <0 0 1> 0.072 17.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.073 85.3
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.077 159.2
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.080 131.6
Mg (mp-153) <1 1 0> <1 0 1> 0.083 263.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
81 25 16 0 0 0
25 81 16 0 0 0
16 16 173 0 0 0
0 0 0 -3 0 0
0 0 0 0 -3 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
13.8 -4.1 -0.9 0 0 0
-4.1 13.8 -0.9 0 0 0
-0.9 -0.9 5.9 0 0 0
0 0 0 -372.9 0 0
0 0 0 0 -372.9 0
0 0 0 0 0 28.4
Shear Modulus GV
25 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
-8 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
-21.24
Poisson's Ratio
0.42

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
59
U Values
--
Pseudopotentials
VASP PAW: C Sr_sv
Final Energy/Atom
-6.6822 eV
Corrected Energy
-20.0465 eV
-20.0465 eV = -20.0465 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 91048
  • 91050
  • 410316
  • 410317
  • 618813
  • 618815

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)