material

CaC2

ID:

mp-684668

DOI:

10.17188/1283950


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
0.068 eV

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

Energy Above Hull / Atom
0.068 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
2.10 g/cm3

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

Decomposes To
Ca + C
Band Gap
2.851 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
Pnnm [58]
Hall
-P 2 2n
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 ↑ ↓

  • 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]
PbSe (mp-2201) <1 1 0> <0 0 1> 0.002 274.8
GaSe (mp-1943) <1 1 0> <1 0 0> 0.003 234.2
Au (mp-81) <1 0 0> <1 1 0> 0.004 34.7
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.007 173.7
Ag (mp-124) <1 0 0> <1 1 0> 0.007 34.7
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.010 184.1
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.010 271.3
GaSb (mp-1156) <1 1 0> <0 0 1> 0.010 274.8
C (mp-48) <1 0 0> <0 1 1> 0.012 57.4
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.013 138.1
LiTaO3 (mp-3666) <1 0 1> <0 1 1> 0.015 229.7
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.018 286.2
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.020 309.2
TePb (mp-19717) <1 0 0> <1 1 0> 0.020 173.7
CdSe (mp-2691) <1 1 0> <0 0 1> 0.021 274.8
Ni (mp-23) <1 0 0> <0 1 0> 0.026 184.1
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.027 218.3
Mg (mp-153) <1 1 0> <1 0 0> 0.030 260.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.032 78.1
Au (mp-81) <1 1 1> <1 0 0> 0.032 182.2
CdWO4 (mp-19387) <1 1 1> <1 1 1> 0.032 155.0
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.036 280.6
CsI (mp-614603) <1 0 0> <0 1 0> 0.037 184.1
GaN (mp-804) <1 1 0> <1 0 0> 0.038 260.2
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.039 253.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.041 274.8
Al2O3 (mp-1143) <1 1 0> <1 0 1> 0.043 218.3
LiNbO3 (mp-3731) <1 0 1> <0 1 1> 0.046 229.7
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.048 92.0
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.049 249.4
CdTe (mp-406) <1 0 0> <1 1 0> 0.049 173.7
AlN (mp-661) <0 0 1> <0 1 1> 0.050 143.6
CdS (mp-672) <1 1 0> <0 1 1> 0.052 201.0
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.052 253.1
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.054 309.2
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.054 138.1
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.057 92.0
Te2W (mp-22693) <0 1 0> <1 0 1> 0.058 218.3
InSb (mp-20012) <1 0 0> <1 1 0> 0.060 173.7
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.061 276.1
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.064 137.4
Fe2O3 (mp-24972) <1 1 1> <1 0 1> 0.064 124.7
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.064 68.7
Au (mp-81) <1 1 0> <1 1 0> 0.068 173.7
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.069 184.1
GaN (mp-804) <1 1 1> <1 1 0> 0.070 277.9
WS2 (mp-224) <1 0 0> <0 0 1> 0.071 137.4
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.071 68.7
GaP (mp-2490) <1 0 0> <0 1 0> 0.072 92.0
CdS (mp-672) <1 0 0> <1 1 0> 0.072 173.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
138 24 48 0 0 0
24 113 17 0 0 0
48 17 103 0 0 0
0 0 0 25 0 0
0 0 0 0 11 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
8.8 -1.3 -3.9 0 0 0
-1.3 9.3 -0.9 0 0 0
-3.9 -0.9 11.6 0 0 0
0 0 0 40.1 0 0
0 0 0 0 89.3 0
0 0 0 0 0 68.3
Shear Modulus GV
28 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
1.87
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Ca_sv C
Final Energy/Atom
-6.7482 eV
Corrected Energy
-40.4893 eV
-40.4893 eV = -40.4893 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)