material

Ba2TlBi2O7

ID:

mvc-2597

DOI:

10.17188/1320224

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Material Details

Final Magnetic Moment
0.662 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-1.872 eV

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

Energy Above Hull / Atom
0.169 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
6.90 g/cm3

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

Decomposes To
Tl4O3 + BaBiO3 + Tl2O3
Band Gap
0.000 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/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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%)

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]
PbSe (mp-2201) <1 0 0> <0 0 1> 0.000 77.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.000 31.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.003 77.6
Au (mp-81) <1 0 0> <0 0 1> 0.004 139.7
GaN (mp-804) <0 0 1> <0 0 1> 0.004 170.7
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.006 62.1
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.008 279.3
CsI (mp-614603) <1 0 0> <0 0 1> 0.008 62.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.009 77.6
GaN (mp-804) <1 0 1> <1 0 1> 0.009 190.0
GaN (mp-804) <1 1 0> <1 1 0> 0.009 86.9
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.011 253.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.016 173.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.018 232.8
CdS (mp-672) <1 0 1> <1 1 0> 0.021 260.6
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.024 264.7
Ag (mp-124) <1 0 0> <0 0 1> 0.025 139.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.026 86.9
Ni (mp-23) <1 0 0> <0 0 1> 0.026 62.1
BN (mp-984) <1 0 1> <0 0 1> 0.026 201.7
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.028 260.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.034 86.9
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.035 260.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.041 184.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.043 77.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.048 86.9
Mg (mp-153) <1 1 0> <1 1 0> 0.048 86.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.063 139.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.067 77.6
TiO2 (mp-390) <1 1 0> <1 0 1> 0.069 316.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.070 86.9
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.072 294.8
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.074 260.6
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.076 62.1
Mg (mp-153) <1 0 1> <1 0 0> 0.077 184.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.078 77.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.083 279.3
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.083 260.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.087 186.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.088 307.1
InP (mp-20351) <1 0 0> <0 0 1> 0.090 139.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.093 170.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.093 170.7
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.094 155.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.099 201.7
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.100 176.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.106 77.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.107 310.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.111 310.4
GaN (mp-804) <1 0 0> <0 0 1> 0.113 170.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
77 32 13 0 0 0
32 77 13 0 0 0
13 13 21 0 0 0
0 0 0 -1 0 0
0 0 0 0 -1 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
16.4 -5.5 -6.9 0 0 0
-5.5 16.4 -6.9 0 0 0
-6.9 -6.9 57.3 0 0 0
0 0 0 -714.8 0 0
0 0 0 0 -714.8 0
0 0 0 0 0 38.9
Shear Modulus GV
12 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
-4 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
-19.79
Poisson's Ratio
0.42

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba8Bi4H2O (mp-865213) 0.6699 0.000 4
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: Ba_sv Tl_d Bi O
Final Energy/Atom
-5.5094 eV
Corrected Energy
-71.0290 eV
-71.0290 eV = -66.1130 eV (uncorrected energy) - 4.9160 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)