material

BaCO3

ID:

mp-674478

DOI:

10.17188/1282502


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
-2.647 eV

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

Energy Above Hull / Atom
0.050 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
3.70 g/cm3

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

Decomposes To
BaCO3
Band Gap
4.159 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

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]
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.001 305.8
AlN (mp-661) <0 0 1> <0 0 1> 0.002 25.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 178.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.004 76.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.006 76.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.006 305.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.007 76.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.008 25.5
AlN (mp-661) <1 1 1> <1 0 0> 0.016 113.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.017 113.2
GaTe (mp-542812) <1 0 0> <1 0 0> 0.017 226.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.024 305.8
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.027 152.9
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.029 113.2
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.032 305.8
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.033 76.5
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.036 127.4
Te2W (mp-22693) <0 0 1> <1 1 1> 0.037 197.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.042 226.3
SiC (mp-11714) <1 0 1> <1 1 0> 0.049 196.0
TePb (mp-19717) <1 1 0> <0 0 1> 0.054 305.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.062 178.4
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.064 305.8
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.082 203.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.082 331.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.083 331.3
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.096 232.0
Mg (mp-153) <1 0 1> <0 0 1> 0.102 280.3
C (mp-48) <0 0 1> <0 0 1> 0.105 101.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.111 226.3
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.115 113.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.116 280.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.122 305.8
BN (mp-984) <0 0 1> <0 0 1> 0.125 101.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.128 226.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.130 331.3
Mg (mp-153) <0 0 1> <0 0 1> 0.134 331.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.135 178.4
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.138 203.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.143 331.3
CdTe (mp-406) <1 1 0> <0 0 1> 0.146 305.8
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.149 254.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.153 178.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.154 178.4
InSb (mp-20012) <1 1 0> <0 0 1> 0.162 305.8
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.162 203.9
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.164 305.8
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.165 331.3
MoS2 (mp-1434) <1 1 1> <1 0 1> 0.165 116.0
ZnO (mp-2133) <1 1 0> <0 0 1> 0.165 152.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
85 41 43 11 0 0
41 85 43 -11 0 0
43 43 59 0 0 0
11 -11 0 15 0 0
0 0 0 0 15 11
0 0 0 0 11 22
Compliance Tensor Sij (10-12Pa-1)
25.6 -10.0 -11.3 -25.9 0.0 0.0
-10.0 25.6 -11.3 25.9 -0.0 0.0
-11.3 -11.3 33.5 -0.0 0.0 -0.0
-25.9 25.9 -0.0 105.5 0.0 -0.0
0.0 -0.0 0.0 0.0 105.5 -51.9
0.0 0.0 -0.0 -0.0 -51.9 71.1
Shear Modulus GV
17 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
2.54
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrCO3 (mp-38035) 0.1735 0.024 3
CaCO3 (mp-561412) 0.2302 0.007 3
CaCO3 (mp-556235) 0.2209 0.002 3
CaCO3 (mp-3953) 0.2422 0.000 3
NaNO3 (mp-4531) 0.2286 0.000 3
LiMn(CO3)2 (mp-769558) 0.3985 0.013 4
LiV(CO3)2 (mp-762019) 0.4286 0.000 4
LiCo(CO3)2 (mp-769645) 0.4319 0.027 4
LiFe(CO3)2 (mp-768029) 0.4361 0.000 4
CaZn(CO3)2 (mp-1078391) 0.4356 0.001 4
SiH12C2(NF)6 (mp-697253) 0.7465 0.000 5
NaCdH3(CO2)3 (mp-557366) 0.6268 0.106 5
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
-7.4165 eV
Corrected Energy
-78.3783 eV
-78.3783 eV = -74.1646 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
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)