material

Ta2Bi4Br7O2
ID:

mp-554564
DOI:

10.17188/1267955

Tags: High pressure experimental phase Octabismuth(II) bis(dioxoheptabromoditantalate(V))

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
-1.155 eV

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

Energy Above Hull / Atom
0.003 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
5.71 g/cm3

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

Decomposes To
Ta2Br5 + BiBr3 + Ta2O5 + Bi
Band Gap
0.727 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
P4/mnc [128]
Hall
-P 4 2n
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

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.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sb2OF8 (mp-758899) 0.6593 0.044 3
NbCl3O (mp-27815) 0.6602 0.009 3
WCl3O (mp-565978) 0.6553 0.073 3
NbCl3O (mp-556422) 0.6399 0.000 3
YFe3F15 (mvc-6574) 0.6453 0.141 3
HgC2(SN)2 (mp-610992) 0.6539 0.233 4
VTe4Cl4O (mp-699570) 0.6028 0.076 4
Nb2Te4Cl10O (mp-555641) 0.5575 0.008 4
Ta2Te4Br10O (mp-560333) 0.5773 0.002 4
Re2Te4Cl22O (mp-653823) 0.6531 0.055 4
AlF3 (mp-635425) 0.7490 0.356 2
VF4 (mp-765216) 0.7002 0.020 2
Mn2F7 (mp-765269) 0.6718 0.061 2
H2RuC3(ClO2)2 (mp-758659) 0.6665 0.052 5
RbCdC3(SN)3 (mp-540654) 0.6039 0.111 5
Te3W2Se4(Cl4O)2 (mp-566902) 0.5209 0.052 5
Rb2MnH2OF5 (mp-25565) 0.7171 0.000 5
Rb2FeH2C5(N3O)2 (mp-735584) 0.7241 0.430 6
K3HRhC5N5O (mp-697108) 0.7485 0.102 6
K2H2OsCCl5O2 (mp-774223) 0.6027 0.012 6
K2H4PtC6S6(N3O)2 (mp-696056) 0.7344 0.186 7
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ta_pv Bi Br O
Final Energy/Atom
-5.1001 eV
Corrected Energy
-623.2434 eV
-623.2434 eV = -612.0068 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 410929
Submitted by
User remarks:
  • High pressure experimental phase
  • Octabismuth(II) bis(dioxoheptabromoditantalate(V))

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)