material

BaC2

ID:

mp-10293

DOI:

10.17188/1186881


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
0.085 eV

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

Energy Above Hull / Atom
0.085 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
C + Ba
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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsHO (mp-642682) 0.6613 0.030 3
NaCN (mp-30053) 0.5550 0.202 3
KCN (mp-35035) 0.6271 0.170 3
KCN (mp-1077078) 0.3974 0.128 3
Sr(ClO)2 (mp-1091380) 0.6592 0.293 3
YbH2ClO2 (mp-979964) 0.6022 0.118 4
HoH2ClO2 (mp-976713) 0.6252 0.000 4
LuH2ClO2 (mp-976349) 0.5370 0.000 4
SmH2ClO2 (mp-757145) 0.6925 0.000 4
LuH2ClO2 (mp-1095529) 0.5540 0.001 4
CaC2 (mp-1575) 0.4273 0.022 2
SrC2 (mp-10497) 0.5202 0.020 2
KO2 (mp-21325) 0.5613 0.054 2
EuC2 (mp-1077301) 0.5821 0.026 2
ThC2 (mp-570108) 0.6103 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 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
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)