material

BaC2

ID:

mp-1735

DOI:

10.17188/1192460


Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
0.098 eV

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

Energy Above Hull / Atom
0.098 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
C + Ba
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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaHN (mp-34932) 0.1733 0.000 3
BaSiC (mp-1009828) 0.5993 0.869 3
SrC2 (mp-2630) 0.0780 0.029 2
KO2 (mp-1866) 0.1135 0.000 2
YbC2 (mp-1100) 0.1039 0.052 2
RbO2 (mp-12105) 0.0797 0.000 2
CsO2 (mp-1441) 0.0596 0.000 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 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
  • 168410
  • 615792
  • 88098
  • 88101
  • 615794
  • 56160
  • 186575
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium carbide (1/2)

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)