material

KBIr2

ID:

mp-631536

DOI:

10.17188/1279225


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
1.702 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
1.710 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
12.34 g/cm3

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

Decomposes To
K + Ir + KB6
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <0 0 1> <1 1 1> 263.0
AlN (mp-661) <1 0 0> <1 0 0> 189.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 38.0
GaN (mp-804) <0 0 1> <1 0 0> 189.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 265.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 151.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 161.0
CeO2 (mp-20194) <1 1 1> <1 1 1> 197.2
GaAs (mp-2534) <1 0 0> <1 0 0> 303.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 53.7
BaF2 (mp-1029) <1 1 1> <1 1 1> 65.7
GaN (mp-804) <1 0 0> <1 0 0> 189.8
GaN (mp-804) <1 0 1> <1 1 0> 268.4
GaN (mp-804) <1 1 0> <1 1 0> 322.1
GaN (mp-804) <1 1 1> <1 0 0> 151.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 65.7
KCl (mp-23193) <1 0 0> <1 0 0> 341.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 303.7
InAs (mp-20305) <1 0 0> <1 0 0> 38.0
InAs (mp-20305) <1 1 0> <1 1 0> 53.7
InAs (mp-20305) <1 1 1> <1 1 1> 65.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 303.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 151.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 214.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 197.2
CdS (mp-672) <0 0 1> <1 1 1> 197.2
LiF (mp-1138) <1 0 0> <1 0 0> 151.8
LiF (mp-1138) <1 1 0> <1 1 0> 214.7
LiF (mp-1138) <1 1 1> <1 1 1> 197.2
Te2W (mp-22693) <0 0 1> <1 1 0> 107.4
Te2W (mp-22693) <0 1 0> <1 1 1> 263.0
Te2W (mp-22693) <1 0 0> <1 0 0> 189.8
Te2W (mp-22693) <1 0 1> <1 0 0> 189.8
TePb (mp-19717) <1 0 0> <1 0 0> 341.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 265.7
Te2Mo (mp-602) <1 0 0> <1 1 1> 263.0
Te2Mo (mp-602) <1 1 0> <1 0 0> 189.8
Te2Mo (mp-602) <1 1 1> <1 0 0> 189.8
Ag (mp-124) <1 0 0> <1 0 0> 151.8
Ag (mp-124) <1 1 0> <1 1 0> 214.7
Ag (mp-124) <1 1 1> <1 1 1> 263.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 265.7
GaSe (mp-1943) <0 0 1> <1 1 1> 263.0
BN (mp-984) <0 0 1> <1 1 1> 65.7
BN (mp-984) <1 0 1> <1 0 0> 303.7
BN (mp-984) <1 1 0> <1 1 1> 65.7
BN (mp-984) <1 1 1> <1 0 0> 265.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 197.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 303.7
Al (mp-134) <1 0 0> <1 0 0> 151.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
235 123 123 0 0 0
123 235 123 0 0 0
123 123 235 0 0 0
0 0 0 -8 0 0
0 0 0 0 -8 0
0 0 0 0 0 -8
Compliance Tensor Sij (10-12Pa-1)
6.7 -2.3 -2.3 0 0 0
-2.3 6.7 -2.3 0 0 0
-2.3 -2.3 6.7 0 0 0
0 0 0 -131.2 0 0
0 0 0 0 -131.2 0
0 0 0 0 0 -131.2
Shear Modulus GV
18 GPa
Bulk Modulus KV
160 GPa
Shear Modulus GR
-14 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
160 GPa
Elastic Anisotropy
-11.36
Poisson's Ratio
0.49

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BeBiOs2 (mp-631507) 0.0000 0.968 3
ReSn2Se (mp-631375) 0.0000 0.936 3
SrLaZr2 (mp-631340) 0.0000 0.612 3
GaTc2W (mp-865746) 0.0000 0.000 3
MnFe2Si (mp-1001159) 0.0000 0.000 3
VFeCoGe (mp-1063914) 0.0000 0.000 4
TiFeCoSi (mp-998971) 0.0000 0.027 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoAs (mp-1066006) 0.0000 0.196 4
VGaFeCo (mp-1066581) 0.0000 0.028 4
NaYb3 (mp-980189) 0.0000 0.077 2
RbSr3 (mp-975219) 0.0000 0.137 2
NaCd3 (mp-865077) 0.0000 0.002 2
Nb3Ni (mp-999396) 0.0000 0.136 2
Rb3Al (mp-975052) 0.0000 0.345 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 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: K_sv B Ir
Final Energy/Atom
-4.6757 eV
Corrected Energy
-18.7026 eV
-18.7026 eV = -18.7026 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)