material

CaC2

ID:

mp-642822

DOI:

10.17188/1280174


Tags: Calcium 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
Non-magnetic
Formation Energy / Atom
0.025 eV

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

Energy Above Hull / Atom
0.025 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
2.15 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
2.500 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.006 285.1
PbS (mp-21276) <1 1 0> <0 0 1> 0.006 203.7
MoSe2 (mp-1634) <1 0 0> <1 -1 0> 0.009 206.0
PbSe (mp-2201) <1 1 1> <0 1 -1> 0.010 269.1
TeO2 (mp-2125) <0 1 0> <1 -1 1> 0.013 273.7
GaSb (mp-1156) <1 1 1> <0 1 -1> 0.018 269.1
GaTe (mp-542812) <0 1 0> <1 0 -1> 0.019 190.6
C (mp-48) <0 0 1> <1 0 1> 0.020 193.7
C (mp-48) <1 1 0> <1 0 0> 0.021 232.1
Te2W (mp-22693) <0 1 0> <0 1 -1> 0.021 269.1
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.022 214.1
Ni (mp-23) <1 1 1> <1 -1 -1> 0.023 171.5
KCl (mp-23193) <1 1 1> <1 1 1> 0.024 214.1
Al2O3 (mp-1143) <1 1 1> <1 0 -1> 0.025 222.4
AlN (mp-661) <1 1 1> <1 0 -1> 0.026 254.1
CdSe (mp-2691) <1 1 1> <0 1 -1> 0.028 269.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.029 122.2
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.030 108.6
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.032 262.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.034 176.5
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.035 319.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.043 176.5
ZrO2 (mp-2858) <0 1 1> <1 -1 0> 0.044 117.7
BN (mp-984) <0 0 1> <0 1 1> 0.044 137.4
BN (mp-984) <1 0 0> <0 1 1> 0.052 137.4
Al (mp-134) <1 1 1> <1 -1 -1> 0.052 171.5
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.053 214.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.053 217.2
LiF (mp-1138) <1 1 1> <1 -1 -1> 0.054 171.5
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.057 233.6
NdGaO3 (mp-3196) <1 0 1> <1 0 -1> 0.058 158.8
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.059 95.0
Mg (mp-153) <1 1 1> <0 1 1> 0.060 240.4
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.064 150.6
CdS (mp-672) <1 1 1> <1 -1 0> 0.065 206.0
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.066 261.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.066 217.2
MgO (mp-1265) <1 0 0> <1 1 -1> 0.066 201.8
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.067 176.5
Cu (mp-30) <1 1 0> <1 1 -1> 0.068 201.8
TiO2 (mp-390) <1 0 1> <1 -1 -1> 0.071 274.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.072 176.5
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.073 232.1
Te2Mo (mp-602) <1 0 0> <0 1 -1> 0.073 269.1
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.075 319.1
Au (mp-81) <1 1 1> <0 0 1> 0.075 122.2
InP (mp-20351) <1 1 0> <0 0 1> 0.076 203.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.076 176.5
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.078 217.2
TiO2 (mp-390) <0 0 1> <1 1 -1> 0.080 100.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
80 46 34 8 3 0
46 68 42 -7 5 -16
34 42 98 4 4 20
8 -7 4 15 -7 -3
3 5 4 -7 9 4
0 -16 20 -3 4 24
Compliance Tensor Sij (10-12Pa-1)
-9.9 58.1 -41.3 59.3 -0.5 83.6
58.1 -123.4 74.9 -158.1 -37.1 -165.1
-41.3 74.9 -30 91.4 20.9 86.6
59.3 -158.1 91.4 -79.4 52.4 -206.6
-0.5 -37.1 20.9 52.4 185.2 -66.3
83.6 -165.1 86.6 -206.6 -66.3 -163.8
Shear Modulus GV
18 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
-13 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
-12.04
Poisson's Ratio
0.47

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Ca_sv C
Final Energy/Atom
-6.7920 eV
Corrected Energy
-81.5037 eV
-81.5037 eV = -81.5037 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 66663

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)