material

TbB2Ir3
ID:

mp-1025075
DOI:

10.17188/1355206

Tags: Terbium iridium boride (1/3/2)

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
-0.672 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
15.33 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
C (mp-48) <0 0 1> <1 0 1> 218.3
C (mp-48) <1 0 0> <1 0 0> 155.6
C (mp-48) <1 0 1> <1 0 1> 280.6
C (mp-48) <1 1 0> <1 1 1> 198.1
C (mp-48) <1 1 1> <1 1 1> 237.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 25.9
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 224.8
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 77.8
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 129.7
AlN (mp-661) <0 0 1> <1 0 0> 17.3
AlN (mp-661) <1 0 0> <1 0 0> 155.6
AlN (mp-661) <1 0 1> <1 0 1> 155.9
AlN (mp-661) <1 1 0> <1 0 0> 138.4
AlN (mp-661) <1 1 1> <1 0 0> 224.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 121.1
CeO2 (mp-20194) <1 1 0> <1 0 0> 86.5
CeO2 (mp-20194) <1 1 1> <1 0 0> 328.6
GaAs (mp-2534) <1 0 0> <1 0 0> 259.4
GaAs (mp-2534) <1 1 0> <1 1 1> 237.8
GaAs (mp-2534) <1 1 1> <1 0 0> 121.1
BaF2 (mp-1029) <1 0 0> <1 1 0> 119.8
BaF2 (mp-1029) <1 1 0> <1 0 0> 172.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 337.3
SiO2 (mp-6930) <1 0 0> <1 0 0> 138.4
SiO2 (mp-6930) <1 0 1> <1 0 0> 328.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 190.2
SiO2 (mp-6930) <1 1 1> <1 0 0> 328.6
KCl (mp-23193) <1 0 0> <1 1 0> 119.8
KCl (mp-23193) <1 1 0> <1 0 0> 172.9
DyScO3 (mp-31120) <0 0 1> <1 0 0> 155.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> 86.5
DyScO3 (mp-31120) <0 1 1> <1 0 0> 276.7
DyScO3 (mp-31120) <1 0 1> <1 0 1> 218.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 259.4
DyScO3 (mp-31120) <1 1 1> <1 1 1> 277.4
InAs (mp-20305) <1 0 0> <1 1 0> 119.8
InAs (mp-20305) <1 1 0> <1 0 0> 276.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 259.4
ZnSe (mp-1190) <1 1 0> <1 1 1> 237.8
ZnSe (mp-1190) <1 1 1> <1 0 0> 121.1
KTaO3 (mp-3614) <1 0 0> <1 1 0> 239.6
KTaO3 (mp-3614) <1 1 0> <1 0 0> 224.8
KTaO3 (mp-3614) <1 1 1> <1 0 1> 218.3
InP (mp-20351) <1 0 0> <1 1 0> 179.7
InP (mp-20351) <1 1 0> <1 0 0> 242.1
InP (mp-20351) <1 1 1> <1 0 0> 121.1
Te2W (mp-22693) <0 0 1> <1 0 0> 224.8
Te2W (mp-22693) <0 1 0> <1 1 0> 329.5
Te2W (mp-22693) <0 1 1> <1 0 0> 224.8
Te2W (mp-22693) <1 0 0> <1 1 0> 299.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
UB2Ir3 (mp-10116) 0.0339 0.000 3
LuB2Ir3 (mp-1024990) 0.0225 0.000 3
DyB2Ir3 (mp-1024993) 0.0252 0.000 3
LuB2Rh3 (mp-1025024) 0.0245 0.010 3
HoB2Rh3 (mp-1025027) 0.0266 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

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
89
U Values
--
Pseudopotentials
VASP PAW: Tb_3 B Ir
Final Energy/Atom
-8.1028 eV
Corrected Energy
-48.6166 eV
-48.6166 eV = -48.6166 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 614566
Submitted by
User remarks:
  • Pauling file
  • MP user submission

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)