material

AlBN2

ID:

mp-1008557

DOI:

10.17188/1325075


Material Details

Final Magnetic Moment
-0.001 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
-1.149 eV

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

Energy Above Hull / Atom
0.384 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
3.33 g/cm3

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

Decomposes To
AlN + BN
Band Gap
3.048 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
P4m2 [115]
Hall
P 4 2
Point Group
42m
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.002 79.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.008 39.6
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.013 70.5
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.013 158.4
InP (mp-20351) <1 0 0> <0 0 1> 0.015 71.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.018 63.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.020 63.4
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.038 229.7
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.046 115.4
C (mp-66) <1 0 0> <0 0 1> 0.051 63.4
GaTe (mp-542812) <1 0 1> <1 1 0> 0.057 98.9
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.065 131.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.076 229.7
Te2W (mp-22693) <0 0 1> <1 0 1> 0.077 155.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.081 131.9
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.084 98.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.091 15.8
LiNbO3 (mp-3731) <1 1 1> <0 0 1> 0.091 261.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.092 71.3
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.095 131.9
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.110 256.5
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.113 308.9
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.125 277.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.126 63.4
Te2W (mp-22693) <1 0 1> <0 0 1> 0.127 198.0
Au (mp-81) <1 1 0> <1 1 0> 0.135 49.5
TePb (mp-19717) <1 0 0> <1 1 1> 0.138 128.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.145 263.8
Ni (mp-23) <1 1 0> <1 0 1> 0.151 70.5
TePb (mp-19717) <1 1 0> <1 1 1> 0.154 182.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.165 103.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.177 87.1
Ag (mp-124) <1 1 0> <1 1 0> 0.182 49.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.186 134.7
Au (mp-81) <1 0 0> <1 0 0> 0.188 35.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.204 46.6
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.205 91.5
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.218 139.9
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.225 146.4
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.228 139.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.234 63.4
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.235 146.4
AlN (mp-661) <1 0 1> <0 0 1> 0.240 158.4
Ag (mp-124) <1 0 0> <1 0 0> 0.260 35.0
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.262 70.0
Al (mp-134) <1 1 1> <1 0 0> 0.279 139.9
KP(HO2)2 (mp-23959) <0 1 1> <1 0 1> 0.281 211.4
TiO2 (mp-390) <1 0 1> <1 1 1> 0.290 237.8
Al2O3 (mp-1143) <1 0 1> <1 1 1> 0.298 201.2
KCl (mp-23193) <1 1 0> <1 1 1> 0.302 292.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
545 42 163 0 0 0
42 545 163 0 0 0
163 163 501 0 0 0
0 0 0 207 0 0
0 0 0 0 207 0
0 0 0 0 0 103
Compliance Tensor Sij (10-12Pa-1)
2 0 -0.7 0 0 0
0 2 -0.7 0 0 0
-0.7 -0.7 2.4 0 0 0
0 0 0 4.8 0 0
0 0 0 0 4.8 0
0 0 0 0 0 9.7
Shear Modulus GV
185 GPa
Bulk Modulus KV
259 GPa
Shear Modulus GR
168 GPa
Bulk Modulus KR
257 GPa
Shear Modulus GVRH
177 GPa
Bulk Modulus KVRH
258 GPa
Elastic Anisotropy
0.51
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Al B N
Final Energy/Atom
-7.7317 eV
Corrected Energy
-30.9269 eV
-30.9269 eV = -30.9269 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)