material

BaC2

ID:

mp-1735

DOI:

10.17188/1192460


Tags: Barium carbide (1/2) High pressure experimental phase

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
NM
Formation Energy / Atom
0.093 eV

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

Energy Above Hull / Atom
0.160 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
BaC6 + Ba
Band Gap
1.679 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

Electronic Structure

Topological data for ICSD ID 56160 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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 0.874 3
SrC2 (mp-2630) 0.0780 0.062 2
KO2 (mp-1866) 0.1135 0.000 2
YbC2 (mp-1100) 0.1039 0.061 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: Ba_sv C
Final Energy/Atom
-6.6975 eV
Corrected Energy
-20.0924 eV
Uncorrected energy = -20.0924 eV Corrected energy = -20.0924 eV

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:
  • 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)