material

SrBiClO2

ID:

mp-547244

DOI:

10.17188/1267271


Tags: High pressure experimental phase Strontium bismuth dioxide chloride

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
-2.422 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
5.78 g/cm3

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

Decomposes To
Stable
Band Gap
3.302 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
Cmcm [63]
Hall
-C 2c 2
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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <0 0 1> <1 1 0> 238.2
AlN (mp-661) <1 0 0> <1 0 1> 206.4
AlN (mp-661) <1 0 1> <1 1 0> 158.8
AlN (mp-661) <1 1 0> <0 1 0> 296.2
AlN (mp-661) <1 1 1> <0 1 0> 197.4
CeO2 (mp-20194) <1 0 0> <0 1 0> 296.2
GaAs (mp-2534) <1 0 0> <0 1 0> 32.9
GaAs (mp-2534) <1 1 0> <0 1 0> 230.4
BaF2 (mp-1029) <1 1 0> <0 0 1> 221.0
GaN (mp-804) <0 0 1> <1 0 0> 72.2
GaN (mp-804) <1 0 0> <1 0 0> 216.7
GaN (mp-804) <1 1 0> <1 1 0> 238.2
SiO2 (mp-6930) <0 0 1> <0 1 0> 362.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 158.8
DyScO3 (mp-31120) <0 1 0> <1 1 1> 216.6
DyScO3 (mp-31120) <1 0 0> <0 1 0> 230.4
DyScO3 (mp-31120) <1 0 1> <0 1 0> 164.5
DyScO3 (mp-31120) <1 1 0> <1 1 0> 317.5
InAs (mp-20305) <1 0 0> <0 1 0> 296.2
InAs (mp-20305) <1 1 0> <1 0 0> 216.7
ZnSe (mp-1190) <1 0 0> <0 1 0> 32.9
ZnSe (mp-1190) <1 1 0> <0 1 0> 230.4
KTaO3 (mp-3614) <1 0 0> <0 1 0> 32.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 158.8
KTaO3 (mp-3614) <1 1 1> <0 1 0> 164.5
CdS (mp-672) <0 0 1> <0 1 0> 230.4
CdS (mp-672) <1 1 1> <0 1 0> 263.3
LiF (mp-1138) <1 0 0> <0 1 0> 32.9
LiF (mp-1138) <1 1 0> <0 1 1> 161.4
LiF (mp-1138) <1 1 1> <0 1 0> 230.4
Te2W (mp-22693) <0 0 1> <1 0 0> 216.7
Te2W (mp-22693) <0 1 0> <1 0 0> 216.7
Te2W (mp-22693) <0 1 1> <1 1 0> 238.2
Ag (mp-124) <1 0 0> <1 0 1> 103.2
Ag (mp-124) <1 1 0> <0 0 1> 73.7
Ag (mp-124) <1 1 1> <0 1 0> 230.4
GaSe (mp-1943) <0 0 1> <0 1 0> 263.3
BN (mp-984) <0 0 1> <0 1 0> 329.1
BN (mp-984) <1 0 0> <0 1 0> 98.7
BN (mp-984) <1 0 1> <0 1 0> 263.3
BN (mp-984) <1 1 0> <0 0 1> 294.7
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 230.4
MoS2 (mp-1434) <0 0 1> <0 1 0> 230.4
MoS2 (mp-1434) <1 1 0> <1 1 0> 238.2
MoS2 (mp-1434) <1 1 1> <1 1 0> 238.2
Al (mp-134) <1 0 0> <0 1 0> 32.9
Al (mp-134) <1 1 0> <1 1 0> 158.8
Al (mp-134) <1 1 1> <0 1 0> 164.5
TeO2 (mp-2125) <1 0 1> <0 1 0> 230.4
SiC (mp-7631) <0 0 1> <0 1 0> 329.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
94 18 26 0 0 0
18 45 16 0 0 0
26 16 121 0 0 0
0 0 0 8 0 0
0 0 0 0 23 0
0 0 0 0 0 -2
Compliance Tensor Sij (10-12Pa-1)
11.9 -3.9 -2.1 0.0 -0.0 0.0
-3.9 24.4 -2.4 -0.0 0.0 -0.0
-2.1 -2.4 9.1 -0.0 -0.0 -0.0
0.0 -0.0 -0.0 125.7 0.0 0.0
-0.0 0.0 -0.0 0.0 42.9 0.0
0.0 -0.0 -0.0 0.0 0.0 -435.7
Shear Modulus GV
19 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
-26 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
-3 GPa
Bulk Modulus KVRH
39 GPa
Elastic Anisotropy
-8.53
Poisson's Ratio
0.54

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba(NiP)2 (mp-9473) 0.4016 0.000 3
Ce2SbO2 (mp-685137) 0.3780 0.016 3
Pr2SbO2 (mp-676273) 0.4023 0.008 3
Tb2SeO2 (mp-754218) 0.4033 0.043 3
Ba(PRu)2 (mp-4484) 0.4075 0.000 3
SrBiBrO2 (mp-552234) 0.1204 0.000 4
SrBiIO2 (mp-552547) 0.3034 0.000 4
BaBiClO2 (mp-552806) 0.2717 0.000 4
BiPbClO2 (mp-23084) 0.2245 0.000 4
SbPbClO2 (mp-23138) 0.2372 0.000 4
SrNd7Fe8(AsO)8 (mp-705458) 0.7384 0.162 5
SrNd5Fe6(AsO)6 (mp-694989) 0.7076 0.172 5
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: Cl Cl Bi Sr_sv Sr_sv O O Sr_sv Sr_sv Cl Cl O O
Final Energy/Atom
-5.4833 eV
Corrected Energy
-57.6421 eV
-57.6421 eV = -54.8330 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 84636
Submitted by
User remarks:
  • High pressure experimental phase
  • Strontium bismuth dioxide chloride

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)