material

NbIr
ID:

mp-1359
DOI:

10.17188/1189675

Tags: High pressure experimental phase Iridium niobium (1/1)

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
-0.502 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
14.61 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
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]
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.003 55.9
Ge (mp-32) <1 0 0> <0 0 1> 0.005 33.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.008 16.6
GaP (mp-2490) <1 1 1> <1 0 0> 0.008 157.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.015 66.5
AlN (mp-661) <0 0 1> <1 1 0> 0.024 127.2
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.026 286.1
GaAs (mp-2534) <1 1 1> <1 1 0> 0.027 286.1
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.029 89.9
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.031 232.9
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.040 157.4
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.043 199.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.056 33.3
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.056 55.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.058 174.7
LaF3 (mp-905) <1 0 1> <1 0 0> 0.059 281.0
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.059 139.8
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.062 179.8
Ge (mp-32) <1 1 1> <1 1 0> 0.074 286.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.075 127.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.076 174.7
GaAs (mp-2534) <1 1 0> <1 0 1> 0.077 139.8
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.090 55.9
Si (mp-149) <1 1 0> <1 1 0> 0.101 127.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.106 127.2
CdS (mp-672) <1 1 1> <0 0 1> 0.106 208.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.114 33.3
Si (mp-149) <1 0 0> <1 0 0> 0.115 89.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.119 89.9
ZnO (mp-2133) <1 1 1> <1 0 1> 0.129 125.8
C (mp-48) <1 0 0> <1 1 0> 0.134 95.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.136 303.5
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.150 265.7
Ge (mp-32) <1 1 0> <1 0 1> 0.155 139.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.176 158.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.178 66.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.179 66.5
GaN (mp-804) <1 1 0> <1 1 0> 0.181 206.6
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.181 251.2
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.190 89.9
InAs (mp-20305) <1 1 1> <1 1 1> 0.191 197.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.201 108.1
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.208 197.3
Te2W (mp-22693) <0 1 0> <1 0 0> 0.211 213.6
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.239 281.0
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.241 127.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.245 127.2
Si (mp-149) <1 1 1> <1 0 0> 0.250 157.4
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.252 149.7
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.254 125.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
423 142 192 0 0 0
142 423 192 0 0 0
192 192 437 0 0 0
0 0 0 132 0 0
0 0 0 0 132 0
0 0 0 0 0 50
Compliance Tensor Sij (10-12Pa-1)
3 -0.5 -1.1 0 0 0
-0.5 3 -1.1 0 0 0
-1.1 -1.1 3.3 0 0 0
0 0 0 7.6 0 0
0 0 0 0 7.6 0
0 0 0 0 0 20.1
Shear Modulus GV
113 GPa
Bulk Modulus KV
259 GPa
Shear Modulus GR
97 GPa
Bulk Modulus KR
258 GPa
Shear Modulus GVRH
105 GPa
Bulk Modulus KVRH
259 GPa
Elastic Anisotropy
0.82
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InCuPt2 (mp-639659) 0.1253 0.000 3
TiAgHg2 (mp-30341) 0.0622 0.139 3
CrCoPt2 (mp-570863) 0.1664 0.036 3
GaFeNi2 (mp-1065359) 0.1745 0.074 3
FeNiPt2 (mp-13463) 0.0279 0.000 3
Cr8Ni50Mo15W2 (mp-767372) 0.1855 0.030 4
CrFeCoNi (mp-1012640) 0.2840 0.060 4
CrFeCoNi (mp-1096923) 0.3374 0.132 4
Rb3Mg (mp-974940) 0.0199 0.178 2
Li3Pd (mp-976281) 0.0045 0.008 2
Rb3Ti (mp-974795) 0.0233 1.036 2
MgIn (mp-2313) 0.0090 0.000 2
TiHg (mp-1526) 0.0233 0.057 2
Ce (mp-567332) 0.1506 0.001 1
Pr (mp-567630) 0.1080 0.018 1
Sc (mp-1055932) 0.1412 0.083 1
Ca (mp-45) 0.0418 0.000 1
Rb (mp-12628) 0.1769 0.006 1
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 Ir
Final Energy/Atom
-9.9900 eV
Corrected Energy
-39.9601 eV
-39.9601 eV = -39.9601 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 640846
  • 104509
  • 640836
  • 104510
  • 640829
Submitted by
User remarks:
  • High pressure experimental phase
  • Iridium niobium (1/1)

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)