material

Ba3BiN
ID:

mp-567666
DOI:

10.17188/1273982

Tags: 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
NM
Formation Energy / Atom
-0.854 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

Electronic Structure

Topological data for ICSD ID 152055 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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:
Visualize with ELATE
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

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
13.12 0.00 0.00
0.00 13.12 0.00
0.00 0.00 12.09
Dielectric Tensor εij (total)
33.48 0.00 0.00
0.00 33.48 0.00
0.00 0.00 55.99
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
12.77
Polycrystalline dielectric constant εpoly
(total)
40.98
Refractive Index n
3.57
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbVCl3 (mp-23319) 0.0066 0.000 3
Cs3AuO (mp-505212) 0.0633 0.000 3
Ba3SbN (mp-12814) 0.0765 0.000 3
CsMgCl3 (mp-23004) 0.0966 0.000 3
CsVBr3 (mp-23038) 0.0875 0.000 3
Cs2LiGaF6 (mp-6654) 0.4674 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 Bi N
Final Energy/Atom
-4.3737 eV
Corrected Energy
-43.7369 eV
-43.7369 eV = -43.7369 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 152055
Submitted by
User remarks:
  • 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)