material

BaCO3

ID:

mp-762225

DOI:

10.17188/1292506


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
-2.684 eV

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

Energy Above Hull / Atom
0.013 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
3.97 g/cm3

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

Decomposes To
BaCO3
Band Gap
4.464 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
P21 [4]
Hall
P 2yb
Point Group
2
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
AlN (mp-661) <0 0 1> <1 0 1> 0.008 50.9
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.009 113.2
InSb (mp-20012) <1 1 1> <1 0 1> 0.009 152.8
BaF2 (mp-1029) <1 1 1> <0 1 1> 0.010 275.1
CdTe (mp-406) <1 1 1> <1 0 1> 0.011 152.8
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.012 50.9
Ni (mp-23) <1 1 0> <1 1 0> 0.013 242.7
AlN (mp-661) <1 1 1> <1 0 0> 0.013 113.2
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.018 152.8
BN (mp-984) <1 0 1> <1 1 0> 0.018 242.7
BaTiO3 (mp-5986) <0 0 1> <1 0 -1> 0.022 192.3
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.023 321.8
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.025 213.7
AlN (mp-661) <1 1 0> <1 0 0> 0.026 188.7
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.026 113.2
Cu (mp-30) <1 1 1> <0 1 1> 0.030 157.2
Ni (mp-23) <1 0 0> <0 1 1> 0.030 235.8
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.030 118.7
GaN (mp-804) <0 0 1> <1 1 1> 0.031 296.9
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.031 49.5
TiO2 (mp-2657) <1 1 1> <0 1 1> 0.033 117.9
LiNbO3 (mp-3731) <1 0 0> <1 1 1> 0.033 296.9
BN (mp-984) <1 1 0> <0 1 1> 0.034 235.8
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.035 173.3
C (mp-48) <0 0 1> <1 0 -1> 0.037 115.4
GaTe (mp-542812) <1 0 0> <1 0 0> 0.038 226.4
TeO2 (mp-2125) <0 1 0> <0 1 0> 0.039 274.7
BaF2 (mp-1029) <1 0 0> <1 1 1> 0.041 118.7
LaAlO3 (mp-2920) <1 1 1> <1 0 1> 0.041 254.6
LaF3 (mp-905) <1 1 0> <0 1 1> 0.042 275.1
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 0.043 152.8
Al (mp-134) <1 1 1> <1 1 0> 0.048 339.7
SrTiO3 (mp-4651) <0 0 1> <1 1 -1> 0.048 245.5
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.048 339.7
KTaO3 (mp-3614) <1 0 0> <1 0 -1> 0.052 192.3
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.054 222.8
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.055 272.3
CdSe (mp-2691) <1 1 0> <0 1 1> 0.060 275.1
Ge (mp-32) <1 0 0> <0 1 0> 0.061 366.3
SiC (mp-11714) <0 0 1> <1 0 -1> 0.064 115.4
SiC (mp-7631) <0 0 1> <1 0 -1> 0.064 115.4
GaN (mp-804) <1 0 0> <0 1 0> 0.065 183.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.066 222.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.067 321.8
SiC (mp-7631) <1 1 0> <0 0 1> 0.069 247.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.070 321.8
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.072 123.8
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.073 335.8
Cu (mp-30) <1 0 0> <1 1 0> 0.073 194.1
C (mp-66) <1 1 0> <1 0 1> 0.075 254.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
77 24 34 0 16 0
24 105 50 0 2 0
34 50 83 0 8 0
0 0 0 31 0 5
16 2 8 0 14 0
0 0 0 5 0 16
Compliance Tensor Sij (10-12Pa-1)
20 -1.6 -5.4 0 -19.7 0
-1.6 13.4 -7.8 0 4.1 0
-5.4 -7.8 19.3 0 -3.3 0
0 0 0 33.5 0 -10.4
-19.7 4.1 -3.3 0 94.8 0
0 0 0 -10.4 0 67.4
Shear Modulus GV
23 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
1.72
Poisson's Ratio
0.32

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.05575 0.00000 -0.03673
-0.03673 0.00000 -0.02112 0.00000 -0.05575 0.00000
0.00000 0.00000 0.00000 -0.02112 0.00000 -0.05575
Piezoelectric Modulus ‖eijmax
0.08522 C/m2
Crystallographic Direction vmax
-0.75455
0.00000
-0.65624

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.90 0.00 -0.11
0.00 2.67 0.00
-0.11 0.00 2.63
Dielectric Tensor εij (total)
9.61 0.00 -0.31
0.00 7.38 0.00
-0.31 0.00 8.85
Polycrystalline dielectric constant εpoly
(electronic contribution)
0.91
Polycrystalline dielectric constant εpoly
(total)
0.91
Refractive Index n
0.95
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KBeH3 (mp-974757) 0.2156 0.009 3
LaBO3 (mp-7492) 0.3462 0.007 3
BaCO3 (mp-34195) 0.2857 0.049 3
KNO3 (mp-36903) 0.3179 0.008 3
CaCO3 (mp-4626) 0.3453 0.024 3
YH3(CO2)3 (mp-23664) 0.5752 0.138 4
SmH3(CO2)3 (mp-23771) 0.5448 0.053 4
NdH3(CO2)3 (mp-23837) 0.5405 0.050 4
LaH3(CO2)3 (mp-642729) 0.5516 0.082 4
Pb2CO3F2 (mp-555946) 0.4991 0.003 4
Ba2GdC2(O2F)3 (mp-8986) 0.4887 0.000 5
Ba2YC2(O2F)3 (mp-8985) 0.4713 0.000 5
KCBr(NO2)2 (mp-558178) 0.6790 0.475 5
C (mp-569304) 0.4678 0.029 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

A new quaternary sulfide, BaLa2MnS5, was prepared by the reaction of CS2 with a mixture of BaCO3, La2O3, and MnO2 at 1323 K. The crystal structure of this compound is tetragonal with space group I4/mc [...]
The structure and composition of a new SO24-stabilized phase of barium carbonate, -BaCO3, have been characterized. Fine crystalline powder of -BaCO3 was prepared from BaCO3 with a few mole% of BaSO [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition BaCO3.

Text computed by synthesisproject.org.

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 O
Final Energy/Atom
-7.4533 eV
Corrected Energy
-78.7468 eV
-78.7468 eV = -74.5331 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)