material

BaCO3

ID:

mp-34195

DOI:

10.17188/1206739

Warnings: [?]
  1. Volume change > 20.0%

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
Unknown
Formation Energy / Atom
-2.649 eV

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

Energy Above Hull / Atom
0.047 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
4.33 g/cm3

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

Decomposes To
BaCO3
Band Gap
4.342 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/m [11]
Hall
-P 2yb
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 ↑ ↓

  • 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]
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.006 267.5
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.006 250.6
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.008 167.2
GaN (mp-804) <1 0 1> <1 0 0> 0.010 133.7
LiGaO2 (mp-5854) <0 1 0> <1 1 -1> 0.010 231.0
LiGaO2 (mp-5854) <1 1 0> <0 1 1> 0.010 338.7
NdGaO3 (mp-3196) <1 0 0> <0 1 1> 0.010 263.4
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.012 194.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.013 303.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.013 227.8
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.014 126.5
Si (mp-149) <1 1 0> <0 0 1> 0.015 126.5
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.018 300.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.018 101.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.019 261.1
LiGaO2 (mp-5854) <0 0 1> <1 0 -1> 0.020 110.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.020 227.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.023 133.7
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.025 267.5
ZnTe (mp-2176) <1 1 1> <1 0 -1> 0.026 331.8
InAs (mp-20305) <1 1 0> <1 0 0> 0.027 267.5
InAs (mp-20305) <1 1 1> <1 0 -1> 0.028 331.8
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.029 267.5
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.030 300.9
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.030 304.6
SiC (mp-11714) <1 0 0> <0 1 0> 0.032 250.6
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.032 300.9
InP (mp-20351) <1 0 0> <0 1 0> 0.032 250.6
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.033 304.6
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.033 267.5
GaTe (mp-542812) <1 0 0> <1 0 0> 0.034 133.7
WSe2 (mp-1821) <1 1 0> <0 1 1> 0.034 263.4
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.035 92.9
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.036 92.9
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.041 200.6
Ge (mp-32) <1 1 1> <0 0 1> 0.042 227.8
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.045 324.9
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.045 139.3
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.045 304.6
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.049 126.5
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.050 250.6
SiC (mp-8062) <1 1 0> <1 0 0> 0.051 133.7
C (mp-48) <0 0 1> <0 0 1> 0.054 101.2
CeO2 (mp-20194) <1 0 0> <1 0 -1> 0.055 147.5
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.056 194.9
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.058 100.3
Si (mp-149) <1 0 0> <1 0 -1> 0.059 147.5
CdTe (mp-406) <1 1 1> <1 0 0> 0.059 300.9
PbS (mp-21276) <1 0 0> <0 1 0> 0.060 250.6
CdS (mp-672) <1 1 0> <1 0 -1> 0.062 147.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
76 25 34 0 16 0
25 105 48 0 2 0
34 48 82 0 8 0
0 0 0 32 0 5
16 2 8 0 14 0
0 0 0 5 0 16
Compliance Tensor Sij (10-12Pa-1)
20.5 -2 -5.4 0 -20.3 0
-2 13.5 -7.6 0 4.9 0
-5.4 -7.6 19.3 0 -4 0
0 0 0 33.3 0 -10.2
-20.3 4.9 -4 0 95.5 0
0 0 0 -10.2 0 66.9
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
1.74
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
54
U Values
--
Pseudopotentials
VASP PAW: Ba_sv C O
Final Energy/Atom
-7.4192 eV
Corrected Energy
-78.4054 eV
-78.4054 eV = -74.1917 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)