material

In

ID:

mp-85

DOI:

10.17188/1308455


Tags: High pressure experimental phase Indium - HP Indium Indium - tetragonal

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
0.003 eV

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

Energy Above Hull / Atom
0.003 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
In
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 beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GaCo2Ni (mp-20551) 0.1431 0.085 3
ZnCu2Ni (mp-30593) 0.1287 0.003 3
CrCoPt2 (mp-570863) 0.2195 0.036 3
GaFeNi2 (mp-1065359) 0.2223 0.074 3
MnGaFe2 (mp-1065753) 0.1153 0.041 3
Cr8Ni50Mo15W2 (mp-767372) 0.2121 0.030 4
CrFeCoNi (mp-1012640) 0.3206 0.060 4
CrFeCoNi (mp-1096923) 0.3679 0.132 4
MgIn3 (mp-973308) 0.0054 0.000 2
Sm3Zn (mp-978828) 0.0054 0.136 2
MgAl3 (mp-1038916) 0.0054 0.052 2
Li3Zn (mp-976414) 0.0081 0.005 2
TlSn (mp-2556) 0.0027 0.049 2
Na (mp-974920) 0.0852 0.003 1
Rb (mp-975519) 0.1588 0.006 1
Tl (mp-151) 0.0734 0.020 1
La (mp-156) 0.1329 0.025 1
Sn (mp-623511) 0.0875 0.059 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
None
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


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 654519
  • 64794
  • 639810
  • 109033
  • 639812
  • 182782
  • 57392
  • 182786
  • 182788
  • 639813
  • 180110
  • 53091
  • 182784
  • 53777
  • 639815
  • 171679
  • 639817
  • 639816
  • 191768
  • 182791
  • 426947
Submitted by
User remarks:
  • High pressure experimental phase
  • Indium

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)