material

BaSiO3

ID:

mp-7339

DOI:

10.17188/1282194


Tags: High pressure experimental phase Barium catena-silicate

Material Details

Final Magnetic Moment
-0.001 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
-3.397 eV

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

Energy Above Hull / Atom
0.022 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
4.23 g/cm3

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

Decomposes To
BaSiO3
Band Gap
4.534 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
P212121 [19]
Hall
P 2ac 2ab
Point Group
222
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.000 279.9
PbSe (mp-2201) <1 0 0> <0 1 1> 0.000 193.7
TePb (mp-19717) <1 0 0> <0 1 1> 0.001 129.2
GaSb (mp-1156) <1 0 0> <0 1 1> 0.001 193.7
PbS (mp-21276) <1 1 1> <1 1 0> 0.004 186.6
CdSe (mp-2691) <1 0 0> <0 1 1> 0.005 193.7
Ag (mp-124) <1 0 0> <0 1 1> 0.010 258.3
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.010 64.6
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.011 184.8
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.015 231.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.016 264.0
WS2 (mp-224) <0 0 1> <1 1 0> 0.021 186.6
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.021 186.6
Cu (mp-30) <1 1 0> <0 0 1> 0.025 184.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.029 132.0
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.030 93.3
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.030 211.2
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.031 129.2
SiC (mp-8062) <1 0 0> <0 1 1> 0.034 193.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.035 72.3
Te2W (mp-22693) <0 1 0> <1 0 0> 0.037 217.0
Au (mp-81) <1 0 0> <0 1 1> 0.037 258.3
NaCl (mp-22862) <1 1 0> <0 0 1> 0.042 184.8
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.043 184.8
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.045 77.0
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.045 211.2
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.045 132.0
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.048 211.2
InP (mp-20351) <1 1 1> <1 1 0> 0.049 186.6
C (mp-66) <1 1 1> <1 1 1> 0.055 290.9
ZnTe (mp-2176) <1 0 0> <0 1 1> 0.056 193.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.058 132.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.058 132.0
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.063 258.3
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.063 290.9
LaF3 (mp-905) <1 1 0> <1 1 0> 0.065 93.3
InAs (mp-20305) <1 0 0> <0 1 1> 0.065 193.7
GaAs (mp-2534) <1 1 0> <0 0 1> 0.066 184.8
Ge (mp-32) <1 0 0> <0 0 1> 0.069 132.0
LaF3 (mp-905) <1 0 0> <0 1 1> 0.070 322.9
CdS (mp-672) <0 0 1> <1 1 0> 0.073 93.3
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.077 264.0
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.078 231.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 0> 0.084 186.6
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.088 132.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.089 79.2
Cu (mp-30) <1 1 1> <1 1 1> 0.089 290.9
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.089 176.8
Ni (mp-23) <1 0 0> <0 1 1> 0.092 193.7
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.092 154.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
98 33 43 0 0 0
33 83 30 0 0 0
43 30 117 0 0 0
0 0 0 29 0 0
0 0 0 0 40 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
13.2 -3.8 -3.8 0 0 0
-3.8 14.3 -2.3 0 0 0
-3.8 -2.3 10.6 0 0 0
0 0 0 34.7 0 0
0 0 0 0 24.9 0
0 0 0 0 0 50
Shear Modulus GV
31 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
55 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BAsPbO5 (mp-22430) 0.5587 0.005 4
KPSO2 (mp-1019891) 0.5529 0.010 4
LaGeBO5 (mp-19957) 0.5686 0.000 4
KEr(PO3)4 (mp-554615) 0.5225 0.007 4
K2P2O5F2 (mp-558480) 0.3859 0.000 4
Re2O7 (mvc-7040) 0.6381 0.039 2
Mn2O7 (mp-554850) 0.6281 0.305 2
SeO3 (mp-27519) 0.5272 0.019 2
SO3 (mp-561397) 0.6094 0.004 2
SO3 (mp-2414) 0.5842 0.000 2
HgSeO4 (mp-10796) 0.5120 0.000 3
CdSeO4 (mp-772052) 0.5208 0.021 3
BaGeO3 (mp-13863) 0.4105 0.000 3
Sn(PO3)3 (mp-684482) 0.5307 0.125 3
AgPO3 (mp-775762) 0.4003 0.045 3
TlZnSClO4 (mp-23146) 0.7101 0.000 5
RbZnB(PO4)2 (mp-557658) 0.7002 0.000 5
CsS2N(O2F)2 (mp-541750) 0.6522 0.073 5
CsZnB(PO4)2 (mp-560244) 0.6889 0.000 5
KHoCoSi2O7 (mp-735519) 0.6906 0.064 5
PS2N3Cl2(OF)2 (mp-558888) 0.6497 0.272 6
NaCaBeSi2O6F (mp-560721) 0.6061 0.000 6
SiBHC3NCl2 (mp-698440) 0.7320 0.910 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O Si Ba_sv
Final Energy/Atom
-7.4068 eV
Corrected Energy
-156.5638 eV
-156.5638 eV = -148.1363 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 6245
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium catena-silicate

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)