material

BaC2

ID:

mp-10293

DOI:

10.17188/1186881


Tags: Barium carbide (1/2)

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
0.086 eV

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

Energy Above Hull / Atom
0.086 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
3.74 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Ba + C
Band Gap
2.113 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]
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.007 39.8
WS2 (mp-224) <0 0 1> <1 0 0> 0.008 79.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.008 79.7
KCl (mp-23193) <1 1 0> <1 1 1> 0.010 173.6
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.010 62.7
Cu (mp-30) <1 1 0> <0 1 0> 0.011 239.9
Al2O3 (mp-1143) <1 0 1> <1 0 -1> 0.014 131.4
LiTaO3 (mp-3666) <1 1 1> <0 0 1> 0.015 256.2
Te2W (mp-22693) <1 0 0> <0 0 1> 0.015 292.8
AlN (mp-661) <0 0 1> <1 0 0> 0.019 119.5
CdWO4 (mp-19387) <1 1 1> <1 1 1> 0.022 260.3
InP (mp-20351) <1 1 0> <1 0 0> 0.023 199.2
Mg (mp-153) <0 0 1> <1 0 0> 0.026 79.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.033 183.0
LiF (mp-1138) <1 1 0> <1 0 1> 0.035 188.2
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.036 188.2
Ge (mp-32) <1 1 0> <1 0 1> 0.036 188.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 1 1> 0.039 210.8
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.041 288.0
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.041 79.7
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.042 278.9
GaAs (mp-2534) <1 1 0> <1 0 1> 0.050 188.2
Cu (mp-30) <1 0 0> <0 1 1> 0.050 210.8
Ga2O3 (mp-886) <1 0 0> <1 0 -1> 0.051 219.1
GaN (mp-804) <0 0 1> <1 0 0> 0.052 79.7
LiNbO3 (mp-3731) <1 0 1> <1 0 -1> 0.054 306.7
Au (mp-81) <1 1 0> <1 0 0> 0.056 199.2
LiGaO2 (mp-5854) <0 0 1> <1 0 -1> 0.056 306.7
MgF2 (mp-1249) <1 0 0> <1 0 -1> 0.057 43.8
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.057 210.8
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.058 278.9
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.058 159.4
BN (mp-984) <0 0 1> <0 0 1> 0.059 292.8
GaTe (mp-542812) <1 0 1> <1 0 0> 0.060 199.2
LiTaO3 (mp-3666) <1 0 1> <1 0 -1> 0.062 306.7
LaF3 (mp-905) <1 1 0> <1 0 0> 0.063 278.9
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.064 125.5
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.065 188.2
C (mp-48) <1 1 0> <1 0 0> 0.067 199.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.067 329.4
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.067 159.4
Si (mp-149) <1 1 0> <1 0 1> 0.067 125.5
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.067 281.0
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.068 278.9
AlN (mp-661) <1 0 1> <1 0 0> 0.074 159.4
TbScO3 (mp-31119) <1 0 1> <0 1 1> 0.075 281.0
GaSe (mp-1943) <0 0 1> <1 1 0> 0.076 216.0
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.078 219.6
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.079 216.0
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.079 278.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
53 43 26 0 -2 0
43 53 32 0 1 0
26 32 57 0 -5 0
0 0 0 10 0 -2
-2 1 -5 0 9 0
0 0 0 -2 0 25
Compliance Tensor Sij (10-12Pa-1)
57.8 -48.9 2.7 0 22.1 0
-48.9 71 -19.8 0 -31.8 0
2.7 -19.8 28.9 0 18.3 0
0 0 0 106.9 0 8.9
22.1 -31.8 18.3 0 128.6 0
0 0 0 8.9 0 41.2
Shear Modulus GV
13 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
2.43
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: C Ba_sv
Final Energy/Atom
-6.7062 eV
Corrected Energy
-40.2373 eV
-40.2373 eV = -40.2373 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 88102

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)