material

CaC2

ID:

mp-917

DOI:

10.17188/1313028


Tags: Calcium carbide (1/2) - III Calcium acetylide

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
0.014 eV

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

Energy Above Hull / Atom
0.014 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
2.16 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
2.340 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/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.002 200.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.009 229.6
Cu (mp-30) <1 0 0> <1 1 -1> 0.017 183.7
ZrO2 (mp-2858) <1 1 1> <1 1 1> 0.018 204.9
InAs (mp-20305) <1 1 0> <1 0 -1> 0.023 268.1
CdTe (mp-406) <1 1 0> <0 0 1> 0.023 247.9
ZrO2 (mp-2858) <0 1 0> <1 1 -1> 0.026 306.1
InSb (mp-20012) <1 1 0> <0 0 1> 0.026 247.9
ZnTe (mp-2176) <1 1 0> <1 0 -1> 0.029 268.1
AlN (mp-661) <1 0 0> <0 0 1> 0.033 110.2
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.036 143.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.038 137.7
MoSe2 (mp-1634) <1 1 0> <1 0 -1> 0.042 268.1
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.044 137.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.047 303.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.047 220.3
BN (mp-984) <1 0 0> <1 0 0> 0.052 57.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.053 303.0
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.054 256.1
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.055 256.1
ZnO (mp-2133) <0 0 1> <0 1 0> 0.060 102.5
GaSe (mp-1943) <0 0 1> <1 0 -1> 0.062 100.5
CdS (mp-672) <1 0 1> <0 0 1> 0.064 165.3
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.064 273.2
Fe3O4 (mp-19306) <1 1 0> <1 1 1> 0.065 204.9
LaF3 (mp-905) <1 0 0> <1 0 1> 0.065 271.1
Te2W (mp-22693) <1 1 0> <0 0 1> 0.066 110.2
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.067 307.4
ZnO (mp-2133) <1 0 0> <1 1 -1> 0.068 122.4
NaCl (mp-22862) <1 1 0> <1 1 1> 0.068 136.6
MoSe2 (mp-1634) <1 1 1> <1 0 -1> 0.071 268.1
Ag (mp-124) <1 1 1> <1 0 -1> 0.071 268.1
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.072 116.3
LiGaO2 (mp-5854) <1 0 0> <1 1 -1> 0.072 244.9
PbS (mp-21276) <1 1 0> <1 1 1> 0.074 204.9
Mg (mp-153) <1 1 1> <1 1 1> 0.077 273.2
SiC (mp-11714) <1 0 1> <1 0 0> 0.079 258.3
GdScO3 (mp-5690) <1 0 0> <0 1 1> 0.079 232.7
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.079 303.0
BN (mp-984) <1 1 0> <0 0 1> 0.081 165.3
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.081 192.8
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.085 256.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.093 303.0
WS2 (mp-224) <1 0 0> <1 0 -1> 0.094 134.1
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.094 315.7
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.098 293.6
GaTe (mp-542812) <0 0 1> <0 0 1> 0.101 303.0
TePb (mp-19717) <1 1 0> <0 0 1> 0.103 247.9
Mg (mp-153) <1 0 1> <1 0 -1> 0.103 167.6
SiC (mp-11714) <1 0 0> <0 0 1> 0.105 220.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
82 29 61 0 -2 0
29 99 25 0 -10 0
61 25 93 0 17 0
0 0 0 7 0 -4
-2 -10 17 0 51 0
0 0 0 -4 0 15
Compliance Tensor Sij (10-12Pa-1)
26.9 -2.8 -18.1 0 6.4 0
-2.8 11.6 -1.7 0 2.6 0
-18.1 -1.7 24.7 0 -9.1 0
0 0 0 157.3 0 39.1
6.4 2.6 -9.1 0 23.4 0
0 0 0 39.1 0 77.1
Shear Modulus GV
25 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
4.37
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
128
U Values
--
Pseudopotentials
VASP PAW: C Ca_sv
Final Energy/Atom
-6.8022 eV
Corrected Energy
-40.8134 eV
-40.8134 eV = -40.8134 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 54185
  • 54188
  • 411190
  • 94385

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)