material

Ir2S3

ID:

mp-861979

DOI:

10.17188/1309364


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
-0.751 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
9.57 g/cm3

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

Decomposes To
Stable
Band Gap
1.124 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 220.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 220.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.001 94.4
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.002 168.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.003 283.2
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.004 125.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.008 31.5
Mg (mp-153) <0 0 1> <0 0 1> 0.014 220.3
BN (mp-984) <0 0 1> <0 0 1> 0.015 283.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.022 94.4
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.027 166.0
BN (mp-984) <1 0 1> <0 0 1> 0.031 220.3
GaN (mp-804) <1 0 0> <1 1 1> 0.034 168.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.050 251.7
Mg (mp-153) <1 0 0> <1 1 0> 0.055 166.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.087 287.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.102 125.9
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.103 346.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.103 125.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.108 251.7
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.148 314.7
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.157 166.0
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.157 157.3
InP (mp-20351) <1 1 0> <0 0 1> 0.182 251.7
C (mp-66) <1 0 0> <0 0 1> 0.186 283.2
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.199 168.9
InP (mp-20351) <1 0 0> <0 0 1> 0.224 251.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.228 283.2
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.254 157.3
C (mp-66) <1 1 1> <0 0 1> 0.264 283.2
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.284 168.9
GaN (mp-804) <0 0 1> <0 0 1> 0.293 220.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.305 220.3
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.323 168.9
GaN (mp-804) <1 0 1> <0 0 1> 0.331 251.7
BN (mp-984) <1 0 0> <0 0 1> 0.336 346.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.337 346.1
PbS (mp-21276) <1 1 0> <0 0 1> 0.346 251.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.374 220.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.375 283.2
TiO2 (mp-390) <1 1 1> <0 0 1> 0.377 220.3
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.394 168.9
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.400 251.7
SiC (mp-11714) <1 1 1> <0 0 1> 0.427 220.3
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.441 95.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.446 283.2
AlN (mp-661) <1 0 1> <0 0 1> 0.457 125.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.470 94.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.477 220.3
AlN (mp-661) <1 1 1> <1 0 1> 0.479 201.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
285 123 125 -15 0 0
123 285 125 15 0 0
125 125 208 0 0 0
-15 15 0 120 0 0
0 0 0 0 120 -15
0 0 0 0 -15 81
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.2 -2.3 0.8 0 0
-1.2 5.1 -2.3 -0.8 0 0
-2.3 -2.3 7.6 0 0 0
0.8 -0.8 0 8.5 0 0
0 0 0 0 8.5 1.6
0 0 0 0 1.6 12.7
Shear Modulus GV
91 GPa
Bulk Modulus KV
170 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
166 GPa
Shear Modulus GVRH
86 GPa
Bulk Modulus KVRH
168 GPa
Elastic Anisotropy
0.63
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: Ir S
Final Energy/Atom
-6.3766 eV
Corrected Energy
-67.7466 eV
-67.7466 eV = -63.7659 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)

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)