Tags: Terbium iridium indium (4/1/1)

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
Formation Energy / Atom
-0.572 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.

9.67 g/cm3

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

Decomposes To
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
F43m [216]
F 4 2 3
Point Group
Crystal System

Band Structure

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

sign indicates spin ↑ ↓

  • 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


Select an element to display a spectrum averaged over all sites of that element in the structure.

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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.


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]
InAs (mp-20305) <1 0 0> <1 0 0> 188.6
TiO2 (mp-390) <0 0 1> <1 0 0> 188.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 188.6
Up to 50 entries displayed.
minimal coincident interface area.


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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
LaMnCrO6 (mvc-10014) 4 0.9340
Ba2Ni2ClF7 (mp-565891) 4 1.0365
Ba2Co2ClF7 (mp-567145) 4 1.0508
BaNb2Bi2O9 (mp-555867) 4 1.0020
SrTa2Bi2O9 (mp-556569) 4 1.0263
Hf2Fe (mp-2754) 2 0.9343
Mg2Pd (mp-18316) 2 0.8583
Zr2Fe (mp-17682) 2 0.9024
Mg5Pd2 (mp-2406) 2 0.9435
SbO2 (mp-22071) 2 0.7262
Er4InIr (mp-567685) 3 0.0360
Ho4InRh (mp-570015) 3 0.0514
Y4InIr (mp-672679) 3 0.0518
Ho4InIr (mp-567479) 3 0.0311
Tb4InRh (mp-582119) 3 0.0596
K2NaMo(OF)3 (mp-706271) 5 1.1440
Ba2La2Mn(WO6)2 (mp-566048) 5 1.0820
TiNb2Zn(PbO3)4 (mp-684721) 5 1.1668
Rb2KMo(OF)3 (mp-694891) 5 1.1606
Ba2MnNiClF7 (mp-565327) 5 1.0475
Mn (mp-35) 1 1.3460
Ta (mp-569794) 1 1.1400
Ta (mp-42) 1 1.1281
U (mp-93) 1 1.3888
Ga (mp-567540) 1 1.2812
Ba3LaZnReWO12 (mp-705508) 6 1.3549
H3PbCI3NF3 (mp-977011) 6 1.5251
SbH3CSCl6O (mp-561214) 6 1.6744
Sb4IrC5ClO5F22 (mp-555612) 6 1.6657
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 6 1.6139
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.8357
KV2H2C8N2(OF)5 (mp-743936) 7 1.8170
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.7803
RuH12C4S2N2Cl2O5 (mp-698381) 7 1.9168
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.8738
NaCa3UH16C3SO25F (mp-707264) 8 2.5973
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.3655
FeP2H24C8S4NClO4 (mp-744839) 8 2.4575
CoP2H24C8S4NClO4 (mp-746679) 8 2.4082
GaCoPH18C9NCl2O3 (mp-605176) 8 2.1197
Scroll to show top 5 similar elemental, binary, ternary, quaternary, etc. structures.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
VASP PAW: Tb_3 In_d Ir
Final Energy/Atom
-5.5879 eV
Corrected Energy
-134.1086 eV
-134.1086 eV = -134.1086 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 418269

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)