material

NbBr3O

ID:

mp-606393

DOI:

10.17188/1277505


Tags: High pressure experimental phase

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
-1.503 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
4.06 g/cm3

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

Decomposes To
Stable
Band Gap
1.961 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
P421m [113]
Hall
P 4 2ab
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 ↑ ↓

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]
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.000 67.5
InP (mp-20351) <1 0 0> <0 0 1> 0.000 142.4
C (mp-66) <1 0 0> <1 0 0> 0.002 191.0
Cu (mp-30) <1 1 0> <1 1 0> 0.002 202.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.002 47.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.003 202.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.005 286.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.005 191.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.007 142.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.007 334.2
Mg (mp-153) <1 0 1> <1 0 1> 0.008 150.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.009 334.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.010 143.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.011 143.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.012 202.6
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.013 286.5
C (mp-48) <0 0 1> <1 0 0> 0.019 334.2
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.020 238.7
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.023 142.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.023 270.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.024 191.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.026 238.7
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.028 334.2
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.028 135.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.029 238.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.029 238.7
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.029 202.6
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.030 334.2
InP (mp-20351) <1 1 0> <1 1 0> 0.031 202.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.031 95.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.033 135.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.036 135.0
GaN (mp-804) <0 0 1> <1 0 0> 0.037 238.7
WS2 (mp-224) <1 1 1> <1 0 0> 0.038 238.7
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.040 47.7
Mg (mp-153) <0 0 1> <1 0 0> 0.041 238.7
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.046 135.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.047 47.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.049 67.5
ZnO (mp-2133) <1 0 1> <1 1 0> 0.049 202.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.051 191.0
NaCl (mp-22862) <1 1 1> <1 0 0> 0.051 286.5
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.054 135.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.054 334.2
LiF (mp-1138) <1 0 0> <1 0 1> 0.054 150.2
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.065 95.5
Te2W (mp-22693) <0 1 0> <1 1 0> 0.071 270.1
Al (mp-134) <1 0 0> <1 0 0> 0.072 47.7
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.073 135.0
Al (mp-134) <1 1 0> <1 1 0> 0.075 67.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
60 3 3 0 0 0
3 7 3 0 0 0
3 3 7 0 0 0
0 0 0 3 0 0
0 0 0 0 1 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
17.2 -5.6 -5.6 0 0 0
-5.6 170.1 -67 0 0 0
-5.6 -67 170.1 0 0 0
0 0 0 286.5 0 0
0 0 0 0 695.8 0
0 0 0 0 0 695.8
Shear Modulus GV
6 GPa
Bulk Modulus KV
10 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
8.77
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
WSNCl5 (mp-558716) 0.6694 0.042 4
VTe4Cl4O (mp-699570) 0.7373 0.076 4
SnHg2(SBr)2 (mp-643460) 0.7323 0.000 4
VINCl3 (mp-570829) 0.7339 0.148 4
TiF4 (mp-28974) 0.7484 0.000 2
SbCl5 (mp-570796) 0.7422 0.003 2
TaF5 (mp-561197) 0.7031 0.000 2
NbF5 (mp-18687) 0.7477 0.000 2
NbI3O (mp-546285) 0.5362 0.000 3
W2NCl8 (mp-570568) 0.5573 0.000 3
NbCl3O (mp-27815) 0.4345 0.009 3
NbCl3O (mp-556422) 0.2617 0.000 3
NbOF3 (mp-753785) 0.5542 0.033 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: Nb_pv Br O
Final Energy/Atom
-5.3493 eV
Corrected Energy
-109.7954 eV
-109.7954 eV = -106.9862 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 418089
Submitted by
User remarks:
  • High pressure experimental phase
  • Niobium oxide tribromide

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)