material

CeIn3

ID:

mp-20369

DOI:

10.17188/1195489


Tags: Cerium indium (1/3) Cerium triindide

Material Details

Final Magnetic Moment
0.828 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
-0.417 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
7.71 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
Pm3m [221]
Hall
-P 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 ↑ ↓

  • 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

FEFF XANES

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

Apply Gaussian smoothing:

0 eV
3 eV
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.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
PbSe (mp-2201) <1 1 1> <1 1 1> 0.000 268.7
Ni (mp-23) <1 0 0> <1 0 0> 0.000 110.8
InP (mp-20351) <1 0 0> <1 0 0> 0.000 177.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 282.1
Ge (mp-32) <1 1 0> <1 1 0> 0.000 94.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 38.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.001 38.4
GaSb (mp-1156) <1 1 1> <1 1 1> 0.004 268.7
BN (mp-984) <0 0 1> <1 1 1> 0.005 38.4
LiF (mp-1138) <1 1 1> <1 1 1> 0.005 115.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.005 94.0
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.008 115.2
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.009 94.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.011 115.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.011 115.2
CdSe (mp-2691) <1 1 1> <1 1 1> 0.011 268.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.012 153.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.013 153.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.014 94.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.016 22.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.018 282.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.023 110.8
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.023 191.9
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.024 250.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.026 44.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.026 62.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.027 199.5
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.029 133.0
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.031 153.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.032 94.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.035 44.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.036 62.7
C (mp-66) <1 1 1> <1 1 1> 0.040 153.5
Mg (mp-153) <0 0 1> <1 1 1> 0.040 115.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.041 250.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.052 199.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.058 288.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.059 110.8
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.062 313.4
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.062 191.9
GaN (mp-804) <0 0 1> <1 1 1> 0.063 115.2
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.067 153.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.067 125.4
Si (mp-149) <1 1 1> <1 1 1> 0.072 153.5
Si (mp-149) <1 1 0> <1 1 0> 0.073 125.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.076 110.8
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.088 125.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.091 38.4
Ge (mp-32) <1 0 0> <1 1 1> 0.091 268.7
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.092 268.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
88 29 29 0 0 -0
29 88 29 -0 0 0
29 29 88 0 -0 0
0 -0 0 38 0 0
0 0 -0 0 38 0
-0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
13.6 -3.4 -3.4 0 0 0
-3.4 13.6 -3.4 0 0 0
-3.4 -3.4 13.6 0 0 0
0 0 0 26.5 0 0
0 0 0 0 26.5 0
0 0 0 0 0 26.5
Shear Modulus GV
34 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: In_d Ce
Final Energy/Atom
-3.9431 eV
Corrected Energy
-15.7725 eV
-15.7725 eV = -15.7725 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 621350
  • 102185
  • 621357
  • 621358
  • 621359
  • 621362
  • 621363
  • 621368
  • 171678
  • 603839

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)