material

MgB9N

ID:

mp-30091

DOI:

10.17188/1204519


Tags: High pressure experimental phase Magnesium nitride boride (1/1/9)

Material Details

Final Magnetic Moment
0.003 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
-0.425 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
2.58 g/cm3

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

Decomposes To
Stable
Band Gap
1.675 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Al (mp-134) <1 1 1> <0 0 1> 0.004 339.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.009 183.0
GaTe (mp-542812) <1 0 0> <0 0 1> 0.010 313.8
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.012 110.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.016 183.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.016 183.0
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.025 220.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.026 183.0
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.028 220.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.029 339.9
BN (mp-984) <0 0 1> <0 0 1> 0.033 104.6
Mg (mp-153) <0 0 1> <0 0 1> 0.036 26.1
InP (mp-20351) <1 1 1> <0 0 1> 0.037 183.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.043 78.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.049 209.2
Si (mp-149) <1 0 0> <0 0 1> 0.049 209.2
Mg (mp-153) <1 1 0> <0 0 1> 0.061 261.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.091 156.9
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.092 220.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.092 26.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.093 26.1
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.101 156.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.116 235.3
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.118 52.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.126 235.3
ZnO (mp-2133) <1 1 1> <1 0 0> 0.141 220.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.150 287.6
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.151 110.2
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.160 183.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.199 209.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.202 235.3
AlN (mp-661) <1 1 0> <1 0 0> 0.209 110.2
Mg (mp-153) <1 1 1> <0 0 1> 0.221 209.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.230 104.6
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.243 110.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.251 235.3
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.252 156.9
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.254 261.5
GaN (mp-804) <1 1 0> <0 0 1> 0.257 261.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.265 339.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.265 78.4
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.275 209.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.281 209.2
Si (mp-149) <1 1 0> <0 0 1> 0.282 209.2
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.296 220.3
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.298 226.4
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.299 110.2
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.300 209.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.307 313.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.310 78.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
463 92 100 -31 -0 0
92 463 100 31 0 0
100 100 379 -0 -0 0
-31 31 -0 169 0 0
-0 0 -0 0 169 -31
0 0 0 0 -31 185
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.4 -0.5 0.5 0 0
-0.4 2.4 -0.5 -0.5 0 0
-0.5 -0.5 2.9 0 0 0
0.5 -0.5 0 6.1 0 0
0 0 0 0 6.1 1
0 0 0 0 1 5.6
Shear Modulus GV
172 GPa
Bulk Modulus KV
210 GPa
Shear Modulus GR
167 GPa
Bulk Modulus KR
208 GPa
Shear Modulus GVRH
170 GPa
Bulk Modulus KVRH
209 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.18

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
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: B N Mg_pv
Final Energy/Atom
-6.7580 eV
Corrected Energy
-148.6767 eV
-148.6767 eV = -148.6767 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 280938
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium nitride boride (1/1/9)

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)