material

BaCO3

ID:

mp-5504

DOI:

10.17188/1267415


Tags: High pressure experimental phase Barium carbonate - alpha Barium carbonate Witherite

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
-2.697 eV

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

Energy Above Hull / Atom
0.000 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
4.10 g/cm3

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

Decomposes To
Stable
Band Gap
4.384 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <1 0 1> <1 0 1> 138.5
YAlO3 (mp-3792) <1 0 0> <0 1 1> 120.1
PbS (mp-21276) <1 1 0> <1 1 0> 153.4
TeO2 (mp-2125) <0 0 1> <0 0 1> 354.7
TiO2 (mp-390) <0 0 1> <0 1 0> 145.4
SiC (mp-7631) <0 0 1> <0 0 1> 248.3
InSb (mp-20012) <1 1 0> <0 0 1> 248.3
CdTe (mp-406) <1 1 0> <0 0 1> 248.3
KCl (mp-23193) <1 1 0> <1 1 0> 230.1
ZnO (mp-2133) <1 0 1> <0 0 1> 319.2
GaSe (mp-1943) <0 0 1> <0 0 1> 177.4
MoSe2 (mp-1634) <1 0 1> <1 0 1> 207.7
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 70.9
GaN (mp-804) <0 0 1> <1 1 1> 169.0
AlN (mp-661) <1 1 1> <0 1 0> 339.3
LaAlO3 (mp-2920) <1 0 1> <0 1 1> 300.3
Au (mp-81) <1 1 0> <0 0 1> 248.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 319.2
WS2 (mp-224) <0 0 1> <1 1 1> 169.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 169.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> 306.8
WSe2 (mp-1821) <1 0 0> <1 0 0> 297.3
C (mp-48) <1 1 1> <1 1 0> 306.8
GaTe (mp-542812) <1 1 0> <0 1 0> 193.9
C (mp-66) <1 0 0> <0 1 0> 193.9
CdWO4 (mp-19387) <0 1 0> <1 0 0> 237.8
MgF2 (mp-1249) <1 1 1> <1 0 0> 59.5
DyScO3 (mp-31120) <1 1 0> <1 1 1> 253.5
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 230.1
YAlO3 (mp-3792) <1 0 1> <0 1 0> 48.5
MgF2 (mp-1249) <1 1 0> <0 0 1> 141.9
Ni (mp-23) <1 0 0> <0 0 1> 248.3
TeO2 (mp-2125) <0 1 1> <0 1 1> 300.3
Cu (mp-30) <1 0 0> <0 1 0> 193.9
Ag (mp-124) <1 1 0> <0 0 1> 248.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 237.8
KCl (mp-23193) <1 0 0> <0 1 0> 242.4
CdS (mp-672) <1 0 0> <0 0 1> 141.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 177.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 59.5
TiO2 (mp-390) <1 1 0> <0 0 1> 106.4
InSb (mp-20012) <1 0 0> <0 0 1> 177.4
CdTe (mp-406) <1 0 0> <0 0 1> 177.4
GaSe (mp-1943) <1 1 0> <1 0 0> 118.9
SiC (mp-11714) <0 0 1> <0 1 1> 180.2
DyScO3 (mp-31120) <0 1 1> <0 0 1> 106.4
Bi2Se3 (mp-541837) <1 0 1> <1 1 1> 253.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 319.2
BN (mp-984) <0 0 1> <0 0 1> 248.3
InP (mp-20351) <1 1 0> <1 1 0> 153.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
55 37 33 0 0 0
37 85 44 0 0 0
33 44 107 0 0 0
0 0 0 25 0 0
0 0 0 0 20 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
27.1 -9.5 -4.4 0 0 0
-9.5 18.4 -4.7 0 0 0
-4.4 -4.7 12.6 0 0 0
0 0 0 39.9 0 0
0 0 0 0 48.9 0
0 0 0 0 0 41.2
Shear Modulus GV
23 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrCO3 (mp-3822) 0.1165 0.000 3
KNO3 (mp-36903) 0.2328 0.008 3
PbCO3 (mp-19893) 0.1029 0.000 3
KNO3 (mp-5158) 0.1106 0.000 3
EuCO3 (mp-554518) 0.1217 0.000 3
CeH3(CO2)3 (mp-642731) 0.5774 0.138 4
SmH3(CO2)3 (mp-23771) 0.5715 0.053 4
NdH3(CO2)3 (mp-23837) 0.5555 0.050 4
LaH3(CO2)3 (mp-642729) 0.5516 0.082 4
Pb2CO3F2 (mp-555946) 0.5784 0.003 4
Ba2GdC2(O2F)3 (mp-8986) 0.4274 0.000 5
Ba2YC2(O2F)3 (mp-8985) 0.4264 0.000 5
C (mp-569304) 0.6000 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: C O Ba_sv
Final Energy/Atom
-7.4665 eV
Corrected Energy
-157.7583 eV
-157.7583 eV = -149.3308 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 91893
  • 166090
  • 91888
  • 158382
  • 91896
  • 190075
  • 91895
  • 158386
  • 91891
  • 91890
  • 158388
  • 158380
  • 158383
  • 91894
  • 26718
  • 158379
  • 91892
  • 166091
  • 158378
  • 56100
  • 158384
  • 158387
  • 91889
  • 158385
  • 158381
  • 15196
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User remarks:
  • High pressure experimental phase
  • Barium carbonate
  • Witherite

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)