material

BaCO3

ID:

mp-675324

DOI:

10.17188/1282660

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

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
-2.630 eV

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

Energy Above Hull / Atom
0.067 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
3.78 g/cm3

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

Decomposes To
BaCO3
Band Gap
4.110 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
Pnn2 [34]
Hall
P 2 2n
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

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.

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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) <0 0 1> <0 1 1> 0.002 80.1
GaN (mp-804) <1 1 1> <1 0 1> 0.003 91.5
Al2O3 (mp-1143) <1 1 1> <0 1 0> 0.005 221.7
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.008 280.4
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.013 171.7
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.013 320.1
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.014 249.7
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.016 199.7
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.017 158.4
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.021 91.5
Mg (mp-153) <1 0 1> <0 1 1> 0.022 320.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.022 171.7
GaP (mp-2490) <1 1 0> <0 0 1> 0.023 171.7
Fe2O3 (mp-24972) <0 0 1> <0 1 1> 0.023 160.2
Cu (mp-30) <1 0 0> <0 0 1> 0.024 196.2
LiTaO3 (mp-3666) <1 1 1> <0 1 0> 0.026 126.7
Mg (mp-153) <0 0 1> <0 0 1> 0.028 122.6
LiNbO3 (mp-3731) <1 1 0> <0 1 0> 0.028 126.7
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.029 171.7
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.031 137.2
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.032 221.7
AlN (mp-661) <1 0 0> <0 0 1> 0.033 220.7
NaCl (mp-22862) <1 0 0> <0 1 1> 0.035 160.2
C (mp-48) <1 1 0> <1 1 1> 0.036 166.9
Ga2O3 (mp-886) <0 1 0> <0 1 0> 0.039 285.1
Fe2O3 (mp-24972) <1 1 1> <0 1 0> 0.040 126.7
AlN (mp-661) <1 1 0> <1 0 1> 0.041 137.2
GaSe (mp-1943) <0 0 1> <0 1 1> 0.042 240.4
PbS (mp-21276) <1 0 0> <0 1 1> 0.043 320.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.046 122.6
SiC (mp-11714) <1 0 0> <0 0 1> 0.046 343.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.046 122.6
C (mp-48) <0 0 1> <0 0 1> 0.047 196.2
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.048 126.7
AlN (mp-661) <0 0 1> <1 0 1> 0.050 137.2
Al (mp-134) <1 1 0> <1 1 1> 0.051 278.2
Cu (mp-30) <1 1 1> <0 1 1> 0.053 160.2
WS2 (mp-224) <1 1 1> <0 0 1> 0.054 318.8
KCl (mp-23193) <1 1 1> <0 1 1> 0.054 280.4
GaN (mp-804) <1 0 1> <0 1 1> 0.055 320.5
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.056 221.7
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.056 80.1
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.057 91.5
GaP (mp-2490) <1 0 0> <1 0 1> 0.060 91.5
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.060 221.7
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.061 249.7
Mg (mp-153) <1 1 0> <1 0 0> 0.062 115.8
Ni (mp-23) <1 0 0> <1 1 0> 0.064 49.9
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.064 249.7
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.065 115.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
96 23 46 0 0 0
23 100 25 0 0 0
46 25 71 0 0 0
0 0 0 6 0 0
0 0 0 0 21 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
15.3 -1.1 -9.5 -0.0 0.0 0.0
-1.1 11.0 -3.1 0.0 0.0 -0.0
-9.5 -3.1 21.3 -0.0 -0.0 0.0
-0.0 0.0 -0.0 177.9 -0.0 -0.0
0.0 0.0 -0.0 -0.0 47.8 -0.0
0.0 -0.0 0.0 -0.0 -0.0 160.0
Shear Modulus GV
18 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
3.48
Poisson's Ratio
0.37

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00908 -0.20914 -0.35298 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.41039 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.88 0.00 0.00
0.00 2.68 0.00
0.00 0.00 2.50
Dielectric Tensor εij (total)
8.99 0.00 0.00
0.00 14.84 0.00
0.00 0.00 17.94
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.69
Polycrystalline dielectric constant εpoly
(total)
13.92
Refractive Index n
1.64
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbBeH3 (mp-975031) 0.3773 0.003 3
RbNO3 (mp-752446) 0.3376 0.003 3
KNO3 (mp-676851) 0.3358 0.011 3
K2CO3 (mp-3963) 0.4254 0.000 3
MnCO3 (mp-1078473) 0.3472 0.033 3
Na2Sn(CO2)4 (mp-554823) 0.5389 0.043 4
LiV(CO3)2 (mp-763059) 0.5011 0.133 4
LaSc3(BO3)4 (mp-556530) 0.4390 0.098 4
BiBPbO4 (mp-556601) 0.4878 0.000 4
BaCa(CO3)2 (mp-644852) 0.4206 0.014 4
LiVCO3F2 (mp-767837) 0.7403 0.070 5
NaSbCO2F3 (mp-554239) 0.6563 0.031 5
Na3MoH6(CO2)6 (mp-579529) 0.7187 0.106 5
NaSbCO2F3 (mp-554716) 0.6619 0.031 5
NaCdH3(CO2)3 (mp-557366) 0.4709 0.107 5
FeH16C4S4(N4Cl)2 (mp-723036) 0.7493 0.075 6
CdH4CN2Cl2O (mp-697033) 0.6303 0.000 6
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
-7.3996 eV
Corrected Energy
-78.2101 eV
-78.2101 eV = -73.9963 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Ordering of Disordered Crystal

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)