material

BaC2

ID:

mp-1735

DOI:

10.17188/1192460


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
0.100 eV

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

Energy Above Hull / Atom
0.100 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
3.80 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
1.604 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
BaTiO3 (mp-5986) <1 0 0> <1 1 0> -0.064 135.9
TiO2 (mp-390) <1 1 0> <1 1 0> -0.028 317.1
GaN (mp-804) <1 1 0> <1 0 0> -0.022 352.4
BaTiO3 (mp-5986) <1 1 1> <1 0 0> -0.016 288.3
Cu (mp-30) <1 1 0> <1 1 1> -0.008 147.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.000 352.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.001 38.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.002 155.4
Ag (mp-124) <1 0 0> <0 0 1> 0.002 155.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.006 38.8
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.008 288.3
CdTe (mp-406) <1 0 0> <0 0 1> 0.011 174.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.014 38.8
Te2W (mp-22693) <1 1 0> <1 0 0> 0.016 224.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.016 174.8
AlN (mp-661) <1 0 1> <1 0 0> 0.017 160.2
C (mp-66) <1 1 1> <0 0 1> 0.019 155.4
Al (mp-134) <1 1 0> <1 0 0> 0.021 256.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.021 155.4
Au (mp-81) <1 0 0> <0 0 1> 0.021 155.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.024 174.8
LaF3 (mp-905) <1 0 0> <1 0 0> 0.025 160.2
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.029 262.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.029 58.3
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.030 317.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.032 174.8
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.034 181.2
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.034 181.2
AlN (mp-661) <0 0 1> <1 1 0> 0.039 135.9
SiC (mp-7631) <1 0 1> <1 0 1> 0.043 337.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.044 136.0
GaN (mp-804) <0 0 1> <1 0 0> 0.045 224.2
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.053 330.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.053 271.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.053 19.4
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.054 224.2
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.055 224.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.056 160.2
CdS (mp-672) <1 0 1> <1 0 1> 0.059 262.2
C (mp-48) <1 0 1> <1 0 0> 0.060 256.3
CsI (mp-614603) <1 0 0> <1 1 1> 0.060 246.5
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.060 288.3
TePb (mp-19717) <1 0 0> <0 0 1> 0.061 174.8
Au (mp-81) <1 1 0> <1 0 0> 0.064 224.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.065 256.3
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.066 262.2
Ni (mp-23) <1 0 0> <0 0 1> 0.066 97.1
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.066 345.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.067 271.8
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.068 181.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 27 14 0 0 0
27 67 14 0 0 0
14 14 133 0 0 0
0 0 0 -6 0 0
0 0 0 0 -6 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
17.8 -6.8 -1.2 0 0 0
-6.8 17.8 -1.2 0 0 0
-1.2 -1.2 7.7 0 0 0
0 0 0 -168.2 0 0
0 0 0 0 -168.2 0
0 0 0 0 0 33.9
Shear Modulus GV
18 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
-22 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
-2 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
-9.06
Poisson's Ratio
0.52

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
59
U Values
--
Pseudopotentials
VASP PAW: C Ba_sv
Final Energy/Atom
-6.6930 eV
Corrected Energy
-20.0789 eV
-20.0789 eV = -20.0789 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56160
  • 88098
  • 88101
  • 615792
  • 615794
  • 168410

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)