material

NbSiIr
ID:

mp-21248
DOI:

10.17188/1196520

Tags: Niobium iridium silicide (1/1/1)

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
NM
Formation Energy / Atom
-0.860 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
11.49 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 411882 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC†
* Topological insulator
† No Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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]
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.003 98.7
GaTe (mp-542812) <1 0 1> <0 1 0> 0.029 196.0
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.069 252.0
TiO2 (mp-390) <1 1 0> <0 1 1> 0.077 261.3
GaTe (mp-542812) <0 0 1> <1 1 1> 0.101 301.8
SiC (mp-11714) <1 0 0> <0 1 0> 0.101 252.0
TiO2 (mp-390) <1 0 0> <0 1 1> 0.104 37.3
LiNbO3 (mp-3731) <1 1 1> <0 1 1> 0.105 261.3
Ag (mp-124) <1 1 0> <0 1 0> 0.111 196.0
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.116 246.9
TbScO3 (mp-31119) <1 0 1> <0 1 1> 0.122 112.0
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.127 252.0
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.130 222.2
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.139 112.0
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.140 220.3
Au (mp-81) <1 1 0> <0 1 0> 0.142 196.0
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.142 112.0
InAs (mp-20305) <1 1 1> <1 1 0> 0.145 330.5
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.146 160.4
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.149 330.5
ZnO (mp-2133) <1 1 1> <0 1 0> 0.150 252.0
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.152 165.3
AlN (mp-661) <1 0 1> <0 1 0> 0.152 196.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.156 123.4
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.161 301.8
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.168 107.0
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.180 224.0
DyScO3 (mp-31120) <1 0 1> <0 1 1> 0.183 112.0
Ni (mp-23) <1 1 0> <0 1 1> 0.192 224.0
CaCO3 (mp-3953) <1 0 0> <0 1 1> 0.196 261.3
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.202 308.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.212 320.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.214 148.1
C (mp-48) <0 0 1> <0 0 1> 0.215 74.1
Si (mp-149) <1 0 0> <0 0 1> 0.225 148.1
Al (mp-134) <1 1 1> <0 1 1> 0.229 112.0
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.231 142.3
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.239 142.3
BN (mp-984) <0 0 1> <0 1 1> 0.247 149.3
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.254 252.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.259 142.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.260 142.3
LaF3 (mp-905) <0 0 1> <1 1 0> 0.270 275.4
AlN (mp-661) <0 0 1> <0 0 1> 0.274 222.2
NaCl (mp-22862) <1 1 0> <1 1 1> 0.275 181.1
Mg (mp-153) <1 1 1> <0 0 1> 0.292 271.6
Ni (mp-23) <1 1 1> <0 0 1> 0.293 148.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.308 267.4
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.308 220.3
KCl (mp-23193) <1 1 0> <0 0 1> 0.310 172.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
374 150 188 0 0 0
150 444 179 0 0 0
188 179 353 0 0 0
0 0 0 129 0 0
0 0 0 0 138 0
0 0 0 0 0 130
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.6 -1.7 0 0 0
-0.6 2.9 -1.2 0 0 0
-1.7 -1.2 4.3 0 0 0
0 0 0 7.8 0 0
0 0 0 0 7.2 0
0 0 0 0 0 7.7
Shear Modulus GV
123 GPa
Bulk Modulus KV
245 GPa
Shear Modulus GR
119 GPa
Bulk Modulus KR
244 GPa
Shear Modulus GVRH
121 GPa
Bulk Modulus KVRH
244 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbCoP (mp-21449) 0.1376 0.000 3
TaSiRh (mp-20436) 0.0851 0.000 3
NbSiRh (mp-10470) 0.0736 0.000 3
TaSiIr (mp-21316) 0.0767 0.000 3
VSiNi (mp-1095532) 0.1553 0.000 3
Na2LiGaAs2 (mp-9722) 0.4661 0.000 4
Na2LiAlP2 (mp-9719) 0.5006 0.000 4
K2LiInAs2 (mp-505431) 0.4365 0.000 4
K3Na2SnBi3 (mp-568329) 0.5004 0.000 4
K2NaInSb2 (mp-505767) 0.5239 0.000 4
YbH2 (mp-864603) 0.4290 0.000 2
CaH2 (mp-23713) 0.4464 0.000 2
SrH2 (mp-23714) 0.4439 0.000 2
Co2P (mp-22204) 0.5114 0.000 2
BaH2 (mp-23715) 0.4407 0.000 2
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 Si Ir
Final Energy/Atom
-8.9810 eV
Corrected Energy
-107.7718 eV
Uncorrected energy = -107.7718 eV Corrected energy = -107.7718 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 411882
Submitted by
User remarks:
  • Niobium iridium silicide (1/1/1)

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)