material

In

ID:

mp-85

DOI:

10.17188/1308455


Tags: Indium

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
Unknown
Formation Energy / Atom
0.000 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
6.92 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
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 0 0> <1 0 0> 0.000 115.0
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.002 292.8
Ag (mp-124) <1 1 1> <1 1 1> 0.004 119.5
Ag (mp-124) <1 1 0> <1 1 0> 0.004 97.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.005 159.4
Te2W (mp-22693) <1 1 1> <1 1 0> 0.005 227.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.005 119.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.006 230.0
C (mp-48) <0 0 1> <1 0 0> 0.007 184.0
Cu (mp-30) <1 1 1> <1 1 1> 0.008 159.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.011 207.0
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.012 115.0
Ni (mp-23) <1 1 1> <1 1 1> 0.013 278.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.015 260.2
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.019 161.0
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.019 159.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.019 115.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.019 130.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.020 276.0
Au (mp-81) <1 1 1> <1 1 1> 0.022 119.5
Au (mp-81) <1 1 0> <1 1 0> 0.023 97.6
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.026 278.9
GaN (mp-804) <1 1 0> <1 1 0> 0.028 260.2
TiO2 (mp-390) <1 1 0> <1 1 0> 0.029 260.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.029 207.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.030 207.0
TiO2 (mp-390) <1 0 0> <1 0 0> 0.031 184.0
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.033 260.2
CdS (mp-672) <1 1 1> <1 0 0> 0.035 207.0
SiC (mp-7631) <0 0 1> <1 1 1> 0.037 159.4
GaP (mp-2490) <1 1 1> <1 1 1> 0.040 159.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.040 130.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.041 159.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.042 115.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.043 230.0
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.044 325.3
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.045 278.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.048 207.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.049 276.0
Mg (mp-153) <0 0 1> <1 1 0> 0.049 130.1
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.051 345.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.052 115.0
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.054 227.7
WS2 (mp-224) <1 0 1> <1 1 0> 0.057 227.7
Mg (mp-153) <1 0 0> <1 0 0> 0.058 184.0
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.060 278.9
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.061 207.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.063 345.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.065 161.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.065 230.0
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
0.31 J/m2 (0.02 eV/Å2)
Weighted work function Φ
-0.83 eV
Shape factor η
5.26
Surface energy anisotropy αγ
0.064
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(101) 0.30, 0.02 -0.83 0.71
(001) 0.32, 0.02 -0.83 0.09
(102) 0.33, 0.02 -0.83 0.06
(110) 0.35, 0.02 -0.83 0.13
(212) 0.36, 0.02 -0.83 0.02
(100) 0.37, 0.02 -0.83 0.00

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
42 23 33 0 0 0
23 42 33 0 0 0
33 33 43 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
58.9 4.1 -47.4 0 0 0
4.1 58.9 -47.4 0 0 0
-47.4 -47.4 94.3 0 0 0
0 0 0 175.6 0 0
0 0 0 0 175.6 0
0 0 0 0 0 366.9
Shear Modulus GV
5 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
33 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
33 GPa
Elastic Anisotropy
1.04
Poisson's Ratio
0.43

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -2.724 27.541 1.976 8.188
pack_evans_james -2.724 27.543 0.219 4.066
vinet -2.725 27.515 2.026 6.260
tait -2.724 27.519 0.221 6.238
birch_euler -2.724 27.531 0.249 1.104
pourier_tarantola -2.726 27.503 0.039 3.130
birch_lagrange -2.730 27.528 0.147 6.620
murnaghan -2.723 27.579 0.213 3.893
Equations reference

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.5917 0.028 4
CrFeCoNi (mp-1012640) 0.6285 0.057 4
MgIn3 (mp-973308) 0.0109 0.000 2
TlSn (mp-2556) 0.0017 0.049 2
Li3Zn (mp-976414) 0.0120 0.005 2
Sm3Zn (mp-978828) 0.0113 0.136 2
LiAg (mp-1018026) 0.0018 0.000 2
Cr8Ni50Mo17 (mp-766895) 0.6038 0.027 3
ZnCu2Ni (mp-30593) 0.2932 0.002 3
GaCo2Ni (mp-20551) 0.2591 0.086 3
Cr7Ni20Mo3 (mp-768498) 0.5794 0.006 3
Cr11Ni40Mo9 (mp-771746) 0.6017 0.029 3
Na (mp-974920) 0.1598 0.003 1
Rb (mp-975519) 0.2853 0.003 1
Rb (mp-975204) 0.3565 0.001 1
Sn (mp-623511) 0.1960 0.067 1
Tl (mp-151) 0.1369 0.019 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
102
U Values
--
Pseudopotentials
VASP PAW: In_d
Final Energy/Atom
-2.7216 eV
Corrected Energy
-2.7216 eV
-2.7216 eV = -2.7216 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53777
  • 109033

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)