material

Ba(BeN)2
ID:

mp-12927
DOI:

10.17188/1189272

Tags: Barium dinitridodiberyllate

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
-1.118 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
4.44 g/cm3

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

Decomposes To
Stable
Band Gap
1.239 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 415304 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%)

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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 145.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 205.1
SiC (mp-11714) <0 0 1> <1 1 0> 0.003 273.4
SiC (mp-7631) <0 0 1> <1 1 0> 0.004 273.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.009 145.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.011 205.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.015 145.0
ZnO (mp-2133) <1 1 0> <1 0 0> 0.016 241.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.016 136.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.017 205.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.019 64.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.023 225.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.023 32.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.025 32.2
C (mp-48) <0 0 1> <0 0 1> 0.026 257.7
Al (mp-134) <1 1 1> <0 0 1> 0.026 225.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.026 225.5
Ni (mp-23) <1 0 0> <0 0 1> 0.033 161.0
AlN (mp-661) <1 0 0> <1 1 0> 0.043 205.1
Ni (mp-23) <1 1 1> <1 0 0> 0.047 338.3
C (mp-66) <1 0 0> <0 0 1> 0.051 64.4
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.052 58.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.059 32.2
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.062 174.2
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.069 290.0
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.070 161.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.072 48.3
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.074 241.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.075 68.4
TeO2 (mp-2125) <1 1 1> <1 1 0> 0.091 205.1
Al (mp-134) <1 1 0> <1 0 1> 0.096 116.2
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.106 136.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.106 289.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.107 128.8
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.115 116.2
Al (mp-134) <1 0 0> <0 0 1> 0.125 32.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.137 32.2
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.138 136.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.139 145.0
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.144 257.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.150 64.4
Cu (mp-30) <1 0 0> <0 0 1> 0.171 64.4
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.173 241.7
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.180 174.2
AlN (mp-661) <1 0 1> <0 0 1> 0.184 193.3
KCl (mp-23193) <1 0 0> <0 0 1> 0.188 161.0
InP (mp-20351) <1 0 0> <1 0 0> 0.198 145.0
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.208 241.7
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.212 161.0
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.217 136.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
222 129 29 0 0 0
129 222 29 0 0 0
29 29 137 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 134
Compliance Tensor Sij (10-12Pa-1)
6.9 -3.9 -0.6 0 0 0
-3.9 6.9 -0.6 0 0 0
-0.6 -0.6 7.6 0 0 0
0 0 0 25.4 0 0
0 0 0 0 25.4 0
0 0 0 0 0 7.5
Shear Modulus GV
69 GPa
Bulk Modulus KV
106 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
91 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
98 GPa
Elastic Anisotropy
1.59
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
5.48 -0.00 -0.00
-0.00 5.48 0.00
-0.00 0.00 5.93
Dielectric Tensor εij (total)
11.61 -0.00 -0.00
-0.00 11.61 0.00
-0.00 0.00 22.98
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
5.63
Polycrystalline dielectric constant εpoly
(total)
15.40
Refractive Index n
2.37
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba(CoN)2 (mp-1029457) 0.1299 0.000 3
Ca(BeN)2 (mp-11918) 0.2802 0.000 3
Sr(BeN)2 (mp-11919) 0.1645 0.000 3
La(BC)2 (mp-10852) 0.3317 0.000 3
Lu(BC)2 (mp-10858) 0.3448 0.027 3
CaC4 (mp-1022724) 0.5966 0.325 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 Be_sv N
Final Energy/Atom
-6.1784 eV
Corrected Energy
-61.7843 eV
-61.7843 eV = -61.7843 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 415304
Submitted by
User remarks:
  • Barium dinitridodiberyllate

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)