material

Sb3Ir
ID:

mp-1239
DOI:

10.17188/1188776

Tags: Iridium antimony (1/3) Iridium antimonide (1/3)

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
-0.345 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
8.93 g/cm3

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

Decomposes To
Stable
Band Gap
0.527 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
Im3 [204]
Hall
-I 2 2 3
Point Group
m3
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 15458 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† 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]
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.001 152.9
BN (mp-984) <0 0 1> <1 1 1> 0.002 152.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.002 88.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.008 124.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.009 88.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.010 152.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.011 152.9
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.013 264.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.017 124.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.018 88.3
InP (mp-20351) <1 0 0> <1 0 0> 0.026 176.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.074 249.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.083 152.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.098 124.8
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.142 152.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.149 249.6
Au (mp-81) <1 0 0> <1 0 0> 0.203 88.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.225 88.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.226 124.8
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.243 152.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.247 124.8
Si (mp-149) <1 1 1> <1 1 1> 0.258 152.9
Si (mp-149) <1 1 0> <1 1 0> 0.262 124.8
Al (mp-134) <1 1 0> <1 1 0> 0.262 249.6
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.307 264.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.370 88.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.432 176.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.453 249.6
Mg (mp-153) <1 0 0> <1 1 0> 0.493 249.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.503 124.8
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.510 249.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.526 88.3
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.611 249.6
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.633 264.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.681 124.8
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.845 124.8
GaP (mp-2490) <1 1 1> <1 1 1> 0.878 152.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.892 124.8
Al2O3 (mp-1143) <1 0 1> <1 0 0> 1.276 264.8
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 1.352 264.8
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 1.657 264.8
C (mp-48) <1 0 0> <1 1 0> 1.679 249.6
CsI (mp-614603) <1 1 0> <1 1 0> 2.360 249.6
DyScO3 (mp-31120) <1 0 1> <1 0 0> 2.539 264.8
YVO4 (mp-19133) <1 0 1> <1 0 0> 2.681 264.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
196 50 50 0 0 0
50 196 50 0 0 0
50 50 196 0 0 0
0 0 0 52 0 0
0 0 0 0 52 0
0 0 0 0 0 52
Compliance Tensor Sij (10-12Pa-1)
5.7 -1.2 -1.2 0 0 0
-1.2 5.7 -1.2 0 0 0
-1.2 -1.2 5.7 0 0 0
0 0 0 19.2 0 0
0 0 0 0 19.2 0
0 0 0 0 0 19.2
Shear Modulus GV
60 GPa
Bulk Modulus KV
99 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
99 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
99 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.25

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -5.651 25.935 5.465 7.692
pack_evans_james -5.651 25.937 0.605 3.900
vinet -5.653 25.913 5.591 5.997
tait -5.652 25.915 0.612 6.063
birch_euler -5.652 25.928 0.687 0.930
pourier_tarantola -5.656 25.902 0.107 2.969
birch_lagrange -5.665 25.922 0.403 6.500
murnaghan -5.649 25.969 0.589 3.737
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ge3Rh2Se3 (mp-976401) 0.2834 0.000 3
Co2(GeSe)3 (mp-5094) 0.3215 0.000 3
Ge3Ir2Se3 (mp-975924) 0.3218 0.000 3
Co2(SnSe)3 (mp-570152) 0.2988 0.000 3
Co2(GeS)3 (mp-2956) 0.1908 0.000 3
Li3MnNb4O12 (mp-782651) 0.5485 0.185 4
CrFe(BiO3)2 (mp-559001) 0.5412 0.016 4
Mg2MoWO6 (mvc-5910) 0.5354 0.031 4
Mg2CrWO6 (mvc-5960) 0.5178 0.047 4
Mn2FeWO6 (mp-1078277) 0.5304 0.115 4
FeSb3 (mp-971669) 0.2713 0.000 2
CoP3 (mp-1944) 0.2717 0.000 2
Sb3Rh (mp-2395) 0.0236 0.000 2
CoSb3 (mp-1317) 0.2149 0.000 2
CoAs3 (mp-452) 0.0602 0.000 2
Li4Fe2TeWO12 (mp-768021) 0.5599 0.083 5
CaLaFeBiO6 (mvc-8967) 0.6364 0.057 5
CaLaCrBiO6 (mvc-9978) 0.6739 0.198 5
Li4Cr2TeWO12 (mp-775566) 0.6518 0.081 5
Li4Mn2TeWO12 (mp-768044) 0.6157 0.054 5
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: Sb Ir
Final Energy/Atom
-5.6516 eV
Corrected Energy
-90.4254 eV
-90.4254 eV = -90.4254 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 34050
  • 44717
  • 15458
  • 640958
Submitted by
User remarks:
  • Iridium antimonide (1/3)

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)