material

CaC2

ID:

mp-1575

DOI:

10.17188/1191356


Tags: Calcium carbide (1/2) - III 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
Unknown
Formation Energy / Atom
0.015 eV

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

Energy Above Hull / Atom
0.015 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
2.17 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
2.020 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/c [15]
Hall
-C 2yc
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%)

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]
SrTiO3 (mp-4651) <0 0 1> <1 0 -1> 0.001 278.7
Au (mp-81) <1 0 0> <1 0 -1> 0.002 34.8
Al2O3 (mp-1143) <0 0 1> <1 0 -1> 0.007 139.4
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.008 200.3
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.009 155.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.009 217.1
C (mp-48) <1 0 0> <0 0 1> 0.010 193.1
LaF3 (mp-905) <1 1 0> <1 0 0> 0.011 93.1
AlN (mp-661) <1 0 1> <1 0 1> 0.013 141.7
AlN (mp-661) <1 1 1> <1 0 -1> 0.013 313.6
BN (mp-984) <0 0 1> <0 1 0> 0.014 235.9
SiC (mp-7631) <1 0 0> <1 1 0> 0.014 282.3
TiO2 (mp-2657) <0 0 1> <1 0 -1> 0.015 174.2
Ag (mp-124) <1 0 0> <1 0 -1> 0.015 34.8
Al2O3 (mp-1143) <1 1 1> <0 0 1> 0.016 110.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.019 248.2
GaN (mp-804) <1 0 1> <1 0 -1> 0.020 209.0
LiNbO3 (mp-3731) <1 0 0> <1 1 -1> 0.020 293.2
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.022 189.0
InP (mp-20351) <1 1 1> <1 0 -1> 0.023 243.9
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.025 82.7
InP (mp-20351) <1 0 0> <1 0 0> 0.027 248.2
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.027 330.2
Au (mp-81) <1 1 0> <1 0 0> 0.027 124.1
SiC (mp-11714) <1 1 1> <0 1 0> 0.027 330.2
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.028 137.9
MgF2 (mp-1249) <1 0 0> <1 0 -1> 0.028 174.2
BN (mp-984) <1 0 1> <0 0 1> 0.029 220.6
KTaO3 (mp-3614) <1 0 0> <1 0 -1> 0.030 278.7
CdTe (mp-406) <1 0 0> <1 0 -1> 0.031 174.2
NdGaO3 (mp-3196) <0 0 1> <1 0 -1> 0.034 278.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.036 248.2
TePb (mp-19717) <1 0 0> <1 0 -1> 0.037 174.2
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.037 93.1
ZrO2 (mp-2858) <0 1 1> <1 1 -1> 0.039 117.3
InSb (mp-20012) <1 0 0> <1 0 -1> 0.040 174.2
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.041 124.1
GaSe (mp-1943) <0 0 1> <0 1 0> 0.042 188.7
PbSe (mp-2201) <1 0 0> <1 0 -1> 0.042 313.6
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.045 273.2
ZrO2 (mp-2858) <0 0 1> <1 0 -1> 0.046 139.4
Al2O3 (mp-1143) <1 1 0> <0 0 1> 0.051 110.3
MgF2 (mp-1249) <0 0 1> <1 0 -1> 0.053 174.2
ZrO2 (mp-2858) <1 1 0> <1 0 -1> 0.053 278.7
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.058 279.2
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.059 47.2
CdS (mp-672) <1 0 1> <0 0 1> 0.061 193.1
Ag (mp-124) <1 1 0> <1 0 0> 0.061 124.1
GaSb (mp-1156) <1 0 0> <1 0 -1> 0.064 313.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.076 248.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
78 63 26 0 -7 0
63 79 34 0 -11 0
26 34 90 0 2 0
0 0 0 18 0 -24
-7 -11 2 0 11 0
0 0 0 -24 0 42
Compliance Tensor Sij (10-12Pa-1)
37.6 -32.5 1.6 0 -9.8 0
-32.5 47.1 -9 0 29.7 0
1.6 -9 14.2 0 -10.9 0
0 0 0 238.5 0 134.3
-9.8 29.7 -10.9 0 117.6 0
0 0 0 134.3 0 99.3
Shear Modulus GV
22 GPa
Bulk Modulus KV
55 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
9.46
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: C Ca_sv
Final Energy/Atom
-6.8015 eV
Corrected Energy
-40.8088 eV
-40.8088 eV = -40.8088 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 54184
  • 24074
  • 54187

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)