material

IN3

ID:

mp-684692

DOI:

10.17188/1283963

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

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
0.747 eV

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

Energy Above Hull / Atom
0.798 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
4.45 g/cm3

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

Decomposes To
IN2 + N2
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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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%)

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]
KP(HO2)2 (mp-23959) <0 0 1> <0 1 0> 292.0
GaTe (mp-542812) <0 0 1> <1 0 1> 222.2
C (mp-48) <0 0 1> <1 1 0> 237.1
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 276.4
Te2W (mp-22693) <0 0 1> <1 1 0> 177.8
BN (mp-984) <0 0 1> <1 0 0> 169.7
YAlO3 (mp-3792) <1 0 1> <1 1 0> 296.4
GaN (mp-804) <0 0 1> <1 0 0> 169.7
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 166.6
Mg (mp-153) <1 1 1> <0 1 1> 274.3
MgF2 (mp-1249) <1 0 1> <1 1 0> 237.1
NaCl (mp-22862) <1 1 1> <1 0 0> 169.7
InP (mp-20351) <1 1 0> <0 1 0> 250.3
TePb (mp-19717) <1 1 1> <1 0 0> 296.9
CdS (mp-672) <0 0 1> <1 0 1> 166.6
SrTiO3 (mp-4651) <0 0 1> <1 1 1> 276.4
ZnSe (mp-1190) <1 1 1> <1 0 0> 169.7
TiO2 (mp-2657) <1 0 0> <0 1 1> 54.9
WS2 (mp-224) <0 0 1> <1 0 0> 169.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 169.7
Al (mp-134) <1 1 0> <0 1 0> 208.5
GaAs (mp-2534) <1 1 1> <1 0 0> 169.7
YAlO3 (mp-3792) <0 1 0> <1 1 1> 276.4
Mg (mp-153) <0 0 1> <1 0 0> 169.7
YAlO3 (mp-3792) <1 1 0> <1 1 1> 276.4
GaN (mp-804) <1 1 1> <1 0 0> 212.1
GaN (mp-804) <1 0 0> <1 1 0> 118.6
Ge (mp-32) <1 1 1> <1 0 0> 169.7
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 179.9
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 296.4
CdWO4 (mp-19387) <1 1 1> <1 0 0> 254.5
ZnO (mp-2133) <1 0 0> <1 1 0> 177.8
InP (mp-20351) <1 0 0> <0 0 1> 36.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 323.9
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 169.7
ZrO2 (mp-2858) <1 0 1> <0 0 1> 215.9
C (mp-66) <1 1 0> <1 1 0> 177.8
GaSe (mp-1943) <0 0 1> <0 0 1> 287.9
C (mp-66) <1 0 0> <0 1 0> 125.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 359.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 108.0
Al2O3 (mp-1143) <1 0 1> <1 0 0> 339.4
CdTe (mp-406) <1 1 1> <1 0 0> 296.9
Te2Mo (mp-602) <1 1 0> <1 0 1> 277.7
Te2W (mp-22693) <0 1 0> <1 0 0> 212.1
InSb (mp-20012) <1 1 1> <1 0 0> 296.9
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 237.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 323.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 179.9
KTaO3 (mp-3614) <1 1 0> <0 1 0> 208.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 1 1 0 -0 0
1 3 2 -1 0 -1
1 2 101 -1 1 -2
0 -1 -1 1 0 0
-0 0 1 0 -1 0
0 -1 -2 0 0 1
Compliance Tensor Sij (10-12Pa-1)
353.7 -155.8 -2.6 -224.1 -250.5 -149.1
-155.8 567.4 -1 735.4 459 328.2
-2.6 -1 10.2 0.9 8.9 20.2
-224.1 735.4 0.9 2566.8 1077.5 45.4
-250.5 459 8.9 1077.5 -322.3 307.6
-149.1 328.2 20.2 45.4 307.6 1669
Shear Modulus GV
7 GPa
Bulk Modulus KV
13 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
39.14
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
S3N2Cl (mp-29311) 0.6324 0.075 3
Se2SN2Cl (mp-628633) 0.6748 0.234 4
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: I N
Final Energy/Atom
-5.5974 eV
Corrected Energy
-89.5591 eV
-89.5591 eV = -89.5591 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
User remarks:
  • Ordering of Disordered Crystal

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)