material

NbI2O

ID:

mp-549720

DOI:

10.17188/1267394


Tags: High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-1.436 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
5.13 g/cm3

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

Decomposes To
Stable
Band Gap
0.834 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
C2 [5]
Hall
C 2y
Point Group
2
Crystal System
monoclinic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BaF2 (mp-1029) <1 0 0> <1 0 -1> 0.000 316.1
C (mp-48) <0 0 1> <1 0 0> 0.008 211.5
BN (mp-984) <1 1 0> <0 1 0> 0.008 236.3
GaSe (mp-1943) <0 0 1> <1 0 0> 0.012 151.1
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.015 332.3
GaN (mp-804) <1 0 1> <1 0 -1> 0.018 189.7
Mg (mp-153) <1 0 1> <1 0 -1> 0.020 189.7
Ga2O3 (mp-886) <1 1 -1> <1 1 0> 0.021 243.9
Ni (mp-23) <1 0 0> <1 0 0> 0.031 271.9
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.036 192.9
SiC (mp-8062) <1 0 0> <1 0 -1> 0.036 252.9
Mg (mp-153) <1 0 0> <1 0 0> 0.037 151.1
GaN (mp-804) <0 0 1> <1 1 -1> 0.040 134.0
ZrO2 (mp-2858) <1 0 0> <1 0 -1> 0.040 252.9
ZnO (mp-2133) <0 0 1> <1 0 1> 0.041 289.4
BaTiO3 (mp-5986) <0 0 1> <1 0 -1> 0.048 63.2
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.049 192.9
GaSe (mp-1943) <1 0 0> <1 0 0> 0.049 271.9
GaN (mp-804) <1 0 0> <1 0 0> 0.049 151.1
MoSe2 (mp-1634) <1 0 0> <1 0 -1> 0.049 316.1
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.054 192.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.058 181.3
DyScO3 (mp-31120) <0 1 0> <1 0 -1> 0.060 126.4
AlN (mp-661) <1 1 1> <0 0 1> 0.060 227.3
BN (mp-984) <1 0 1> <0 0 1> 0.065 303.0
C (mp-66) <1 0 0> <1 0 1> 0.066 192.9
PbSe (mp-2201) <1 0 0> <1 0 -1> 0.068 316.1
Te2W (mp-22693) <0 0 1> <1 1 0> 0.070 243.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.071 271.9
PbS (mp-21276) <1 0 0> <1 0 1> 0.073 289.4
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.087 302.1
GaSb (mp-1156) <1 0 0> <1 0 -1> 0.089 316.1
InP (mp-20351) <1 0 0> <1 0 1> 0.094 289.4
DyScO3 (mp-31120) <0 1 1> <1 0 -1> 0.095 316.1
TiO2 (mp-390) <0 0 1> <1 0 1> 0.096 289.4
MgO (mp-1265) <1 0 0> <1 0 1> 0.100 289.4
GaSe (mp-1943) <1 0 1> <1 0 0> 0.101 271.9
BN (mp-984) <0 0 1> <1 0 0> 0.102 271.9
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.104 332.3
CdSe (mp-2691) <1 0 0> <1 0 -1> 0.107 316.1
CdS (mp-672) <1 0 0> <1 0 -1> 0.113 252.9
SiC (mp-7631) <1 1 0> <1 0 0> 0.121 241.7
ZrO2 (mp-2858) <0 0 1> <1 0 -1> 0.121 252.9
CdS (mp-672) <1 1 1> <1 0 -1> 0.126 252.9
SiC (mp-11714) <1 0 1> <1 0 0> 0.126 362.5
SiC (mp-7631) <1 1 1> <1 0 0> 0.136 241.7
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.136 303.0
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.138 289.4
LiAlO2 (mp-3427) <0 0 1> <1 0 -1> 0.143 252.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.143 151.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
4 1 2 0 -0 0
1 91 7 0 -1 0
2 7 76 0 0 0
0 0 0 16 0 0
-0 -1 0 0 2 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
252.2 -3.1 -8 0 14.9 0
-3.1 11.2 -1 0 7.1 0
-8 -1 13.6 0 -3.1 0
0 0 0 60.7 0 -7.7
14.9 7.1 -3.1 0 649 0
0 0 0 -7.7 0 1397.1
Shear Modulus GV
14 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
35.29
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AuBr (mp-570140) 0.6135 0.012 2
AuCl (mp-32780) 0.6140 0.000 2
TaI2O (mp-29027) 0.3785 0.000 3
TbCl2F (mp-560119) 0.7337 0.004 3
Ta(ICl)2 (mp-28683) 0.6869 0.000 3
NbBr2O (mp-550070) 0.2745 0.000 3
NbCl2O (mp-1025567) 0.4488 0.000 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: O O Nb_pv Nb_pv I O O Nb_pv Nb_pv
Final Energy/Atom
-5.7818 eV
Corrected Energy
-47.6591 eV
-47.6591 eV = -46.2545 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36255
Submitted by
User remarks:
  • High pressure experimental phase
  • Niobium(IV) oxide diiodide

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)