material

Ba3BiP

ID:

mp-1013713

DOI:

10.17188/1330153


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
-0.147 eV

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

Energy Above Hull / Atom
0.797 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
3.83 g/cm3

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

Decomposes To
Ba4P3 + Ba5Bi3
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
C (mp-48) <0 0 1> <1 0 0> 301.5
C (mp-48) <1 0 1> <1 1 1> 298.4
C (mp-48) <1 1 0> <1 0 0> 301.5
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 74.6
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 304.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 121.8
AlN (mp-661) <0 0 1> <1 1 0> 304.6
AlN (mp-661) <1 0 1> <1 1 0> 182.7
GaAs (mp-2534) <1 0 0> <1 0 0> 172.3
KCl (mp-23193) <1 0 0> <1 0 0> 43.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 182.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 182.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 215.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 182.7
InP (mp-20351) <1 0 0> <1 0 0> 172.3
Te2W (mp-22693) <0 0 1> <1 1 0> 243.7
CdWO4 (mp-19387) <0 1 0> <1 1 0> 243.7
CdWO4 (mp-19387) <1 1 1> <1 1 0> 304.6
TePb (mp-19717) <1 1 0> <1 1 0> 60.9
BN (mp-984) <0 0 1> <1 0 0> 215.4
BN (mp-984) <1 0 1> <1 1 1> 223.8
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 344.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 215.4
Al (mp-134) <1 0 0> <1 0 0> 215.4
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 172.3
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 182.7
CdTe (mp-406) <1 0 0> <1 0 0> 43.1
SiC (mp-7631) <0 0 1> <1 1 1> 74.6
SiC (mp-7631) <1 1 0> <1 1 0> 243.7
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 215.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 215.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 215.4
YVO4 (mp-19133) <1 0 0> <1 1 0> 243.7
GaN (mp-804) <1 0 0> <1 0 0> 301.5
GaN (mp-804) <1 0 1> <1 1 0> 304.6
TbScO3 (mp-31119) <1 0 0> <1 1 0> 182.7
LaF3 (mp-905) <1 0 0> <1 0 0> 215.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 215.4
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 298.4
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 258.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 182.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 344.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 344.6
Si (mp-149) <1 1 1> <1 0 0> 258.4
CdSe (mp-2691) <1 0 0> <1 0 0> 344.6
WS2 (mp-224) <1 1 1> <1 1 0> 304.6
C (mp-66) <1 1 0> <1 0 0> 344.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 298.4
WSe2 (mp-1821) <1 0 0> <1 0 0> 301.5
Cu (mp-30) <1 1 1> <1 1 1> 298.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
53 -0 -0 0 0 0
-0 53 -0 0 0 0
-0 -0 53 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
18.9 0.1 0.1 0 0 0
0.1 18.9 0.1 0 0 0
0.1 0.1 18.9 0 0 0
0 0 0 314.1 0 0
0 0 0 0 314.1 0
0 0 0 0 0 314.1
Shear Modulus GV
13 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
7.75
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Sr2GaSbO6 (mp-6065) 0.0003 0.039 4
YbBa2SbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Cs2LiYCl6 (mp-567652) 0.0001 0.000 4
Mn4N (mp-505622) 0.0000 0.000 2
Fe4N (mp-535) 0.0000 0.018 2
Sr3N2 (mp-1013529) 0.0000 0.557 2
Ba3Sb2 (mp-1013582) 0.0000 0.415 2
Ba3P2 (mp-1013551) 0.0000 0.447 2
Sr3SbN (mp-1013534) 0.0000 1.484 3
Sr3BiSb (mp-1013585) 0.0000 0.312 3
Ca3BiN (mp-1013542) 0.0000 1.757 3
Ca3GeN (mp-11822) 0.0000 0.000 3
Li3BrO (mp-28593) 0.0000 0.039 3
SrLaNbZnO6 (mp-41918) 0.0385 0.126 5
BaLaMgBiO6 (mp-41414) 0.0288 0.095 5
BaCaLaBiO6 (mp-39886) 0.0711 0.154 5
BaLaTaZnO6 (mp-42054) 0.0630 0.111 5
BaLaMgTaO6 (mp-40251) 0.0443 0.080 5
Ba3LaZnReWO12 (mp-705508) 0.6831 0.059 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: Ba_sv Bi P
Final Energy/Atom
-3.1626 eV
Corrected Energy
-15.8132 eV
-15.8132 eV = -15.8132 eV (uncorrected energy)

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)