material

CaC2

ID:

mp-1575

DOI:

10.17188/1191356


Tags: Calcium carbide (1/2) - III 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
0.022 eV

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

Energy Above Hull / Atom
0.022 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
1.891 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

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]
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 0 29.7 0
1.6 -9.0 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
La4C5Cl2 (mp-647035) 0.6800 0.023 3
NaCN (mp-30053) 0.3815 0.202 3
KCN (mp-35035) 0.6184 0.170 3
Li2Ca3N6 (mp-1020010) 0.5882 0.038 3
KCN (mp-1077078) 0.3500 0.128 3
YbH2ClO2 (mp-979964) 0.7462 0.118 4
HoH2ClO2 (mp-976713) 0.7368 0.000 4
LuH2ClO2 (mp-976349) 0.6685 0.000 4
K5Nb(CN)8 (mp-569711) 0.7163 0.145 4
LuH2ClO2 (mp-1095529) 0.6724 0.001 4
LaO3 (mp-684706) 0.7381 0.499 2
BaC2 (mp-10293) 0.4273 0.085 2
SrC2 (mp-10497) 0.2099 0.020 2
EuC2 (mp-1077301) 0.2351 0.026 2
ThC2 (mp-570108) 0.6445 0.323 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: 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
  • 252748
  • 252742
  • 252757
  • 252715
  • 252766
  • 252727
  • 252736
  • 252730
  • 252721
  • 252745
  • 252769
  • 252751
  • 252722
  • 252739
  • 252724
  • 252760
  • 252772
  • 252763
  • 252733
  • 252775
  • 252754
  • 24074
  • 54184
  • 54187
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)