material

CaC2

ID:

mp-642822

DOI:

10.17188/1280174

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase 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
0.031 eV

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

Energy Above Hull / Atom
0.031 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

X-Ray Diffraction

    Select radiation source:
  • 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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KHO (mp-642817) 0.4704 0.002 3
TlSbF4 (mp-29286) 0.5425 0.000 3
KHO (mp-626785) 0.5102 0.000 3
RbHO (mp-626620) 0.5472 0.000 3
NaHO (mp-626000) 0.5359 0.000 3
YbH2ClO2 (mp-979964) 0.6146 0.118 4
KI(OF)2 (mp-753054) 0.6209 0.039 4
SrHBrO (mp-1080045) 0.6484 0.000 4
Rb2HBrO (mp-24007) 0.6563 0.000 4
LuH2ClO2 (mp-1095529) 0.6593 0.001 4
Yb2C3 (mp-9546) 0.6794 0.000 2
NaC (mp-1267) 0.6562 0.227 2
LaO3 (mp-684706) 0.5871 0.499 2
CrN2 (mp-1015908) 0.6744 0.414 2
CaC2 (mp-917) 0.5945 0.021 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 66663
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium carbide (1/2) - II

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)