material

Ba3BiN

ID:

mp-567666

DOI:

10.17188/1273982


Tags: High pressure experimental phase Barium nitride bismuthide (3/1/1)

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
-0.852 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
5.91 g/cm3

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

Decomposes To
Stable
Band Gap
0.647 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/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ag (mp-124) <1 1 1> <0 0 1> 0.000 209.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.001 157.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.001 52.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.002 157.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.010 52.4
LaF3 (mp-905) <1 0 1> <1 0 0> 0.011 211.8
Au (mp-81) <1 1 1> <0 0 1> 0.013 209.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.014 209.7
Cu (mp-30) <1 1 1> <0 0 1> 0.024 157.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.024 209.7
C (mp-48) <1 1 0> <1 0 0> 0.026 264.7
GaSe (mp-1943) <1 0 1> <1 1 0> 0.033 275.1
C (mp-48) <1 0 0> <0 0 1> 0.039 209.7
AlN (mp-661) <0 0 1> <0 0 1> 0.040 209.7
BN (mp-984) <0 0 1> <1 0 0> 0.040 211.8
Si (mp-149) <1 1 1> <0 0 1> 0.051 52.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.055 52.4
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.059 298.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.065 209.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.070 209.7
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.072 264.7
Te2W (mp-22693) <1 0 0> <1 0 1> 0.073 298.0
CdS (mp-672) <1 0 1> <1 0 1> 0.074 298.0
C (mp-66) <1 1 1> <0 0 1> 0.081 157.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.093 157.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.108 157.3
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.110 223.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.119 209.7
Si (mp-149) <1 1 0> <0 0 1> 0.122 209.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.128 52.4
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.136 317.6
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.147 209.7
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.150 275.1
C (mp-48) <1 1 1> <1 0 1> 0.159 298.0
PbS (mp-21276) <1 0 0> <1 1 0> 0.159 183.4
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.163 275.1
C (mp-48) <1 0 1> <1 0 1> 0.165 298.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.171 209.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.180 157.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.186 105.9
Mg (mp-153) <1 0 0> <1 0 0> 0.190 264.7
Cu (mp-30) <1 0 0> <1 0 1> 0.194 298.0
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.198 298.0
Cu (mp-30) <1 1 0> <1 0 0> 0.223 264.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.227 314.6
C (mp-66) <1 0 0> <1 0 1> 0.228 298.0
GaN (mp-804) <1 0 0> <1 0 0> 0.241 264.7
BN (mp-984) <1 1 1> <1 0 1> 0.248 298.0
BN (mp-984) <1 0 0> <1 0 0> 0.253 158.8
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.254 211.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
52 12 6 0 0 -0
12 52 6 0 0 -0
6 6 71 0 0 -0
0 0 0 5 -0 0
0 0 0 -0 5 0
-0 -0 -0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
20.2 -4.5 -1.4 0 0 0
-4.5 20.2 -1.4 0 0 0
-1.4 -1.4 14.3 0 0 0
0 0 0 220.3 0 0
0 0 0 0 220.3 0
0 0 0 0 0 49.5
Shear Modulus GV
16 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
25 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
4.16
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2LiGaF6 (mp-6654) 0.4958 0.000 4
Cs3AuO (mp-505212) 0.0810 0.000 3
RbVCl3 (mp-23319) 0.0143 0.000 3
CsVBr3 (mp-23038) 0.1157 0.000 3
Ba3SbN (mp-12814) 0.0766 0.000 3
CsVCl3 (mp-22977) 0.1070 0.000 3
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 N
Final Energy/Atom
-4.3766 eV
Corrected Energy
-43.7657 eV
-43.7657 eV = -43.7657 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 152055
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium nitride bismuthide (3/1/1)

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)