material

Ba5Bi3
ID:

mp-29621
DOI:

10.17188/1204066

Tags: Barium bismuthide (5/3)

Material Details

Final Magnetic Moment
1.013 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.896 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
5.92 g/cm3

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

Decomposes To
Stable
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
P63/mcm [193]
Hall
-P 6c 2
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 41839 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Ni (mp-23) <1 1 1> <0 0 1> 0.007 276.1
GaN (mp-804) <0 0 1> <0 0 1> 0.018 276.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.021 276.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.021 92.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.024 276.1
SiC (mp-11714) <1 1 1> <1 0 0> 0.027 165.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.045 276.1
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.079 123.7
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.103 123.7
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.111 276.1
Cu (mp-30) <1 1 1> <0 0 1> 0.122 92.0
Au (mp-81) <1 1 1> <0 0 1> 0.158 92.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.222 276.1
SiC (mp-11714) <1 1 0> <1 0 0> 0.224 165.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.226 247.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.228 92.0
Ag (mp-124) <1 1 1> <0 0 1> 0.262 92.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.263 247.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.267 247.8
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.268 143.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.271 92.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.281 276.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.289 247.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.292 247.8
WS2 (mp-224) <0 0 1> <1 0 0> 0.295 247.8
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.295 247.8
Mg (mp-153) <0 0 1> <1 0 0> 0.315 247.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.315 247.8
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.333 276.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.357 276.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.373 276.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.408 247.8
Ni (mp-23) <1 0 0> <0 0 1> 0.419 184.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.439 276.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.442 247.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.444 276.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.478 247.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.482 165.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.504 276.1
AlN (mp-661) <1 1 0> <0 0 1> 0.508 276.1
BN (mp-984) <1 1 0> <0 0 1> 0.529 276.1
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.535 276.1
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.551 82.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.582 143.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.625 247.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.644 143.1
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.691 82.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.705 276.1
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.732 143.1
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.771 247.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
55 16 12 0 0 0
16 55 12 0 0 0
12 12 29 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
21 -4.9 -6.5 0 0 0
-4.9 21 -6.5 0 0 0
-6.5 -6.5 39.9 0 0 0
0 0 0 87.9 0 0
0 0 0 0 87.9 0
0 0 0 0 0 51.9
Shear Modulus GV
15 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Yb4MgGe4 (mp-674347) 0.6744 0.004 3
Li(YbGe)4 (mp-646071) 0.7130 0.032 3
Ca5MnPb3 (mp-680842) 0.6684 0.181 3
La5Pb3I (mp-31288) 0.7180 0.000 3
La5Sn3I (mp-569986) 0.7034 0.000 3
Ba5Sb3 (mp-9909) 0.0361 0.000 2
Ca5Sb3 (mp-12467) 0.1319 0.000 2
Sr5Sb3 (mp-2585) 0.0439 0.000 2
Sr5Bi3 (mp-29620) 0.0699 0.000 2
Y5Ga3 (mp-510521) 0.1551 0.032 2
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 Bi
Final Energy/Atom
-3.5536 eV
Corrected Energy
-56.8581 eV
Uncorrected energy = -56.8581 eV Corrected energy = -56.8581 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 615780
  • 41839
Submitted by
User remarks:
  • Barium bismuthide (5/3)

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)