material

LiCa2Ir

ID:

mp-867222

DOI:

10.17188/1311886


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
-0.226 eV

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

Energy Above Hull / Atom
0.005 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
5.23 g/cm3

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

Decomposes To
Ca5Ir + Li + CaIr2
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 ↑ ↓

  • 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]
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.000 283.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.001 260.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 70.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.001 86.8
AlN (mp-661) <1 0 0> <1 0 0> 0.003 250.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.008 250.5
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.012 283.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.012 283.4
Ge (mp-32) <1 1 0> <1 1 0> 0.013 141.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.013 86.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.014 86.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.014 86.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.016 283.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.016 250.5
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.027 150.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.038 250.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.040 141.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.041 250.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.042 200.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.056 250.5
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.064 212.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.064 141.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.071 250.5
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.084 212.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.086 200.4
NaCl (mp-22862) <1 1 1> <1 1 0> 0.095 283.4
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.095 283.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.096 250.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.108 250.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.108 283.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.109 150.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.112 250.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.113 212.6
InAs (mp-20305) <1 1 1> <1 1 1> 0.115 260.3
Ni (mp-23) <1 0 0> <1 0 0> 0.116 50.1
GaAs (mp-2534) <1 1 1> <1 1 0> 0.118 283.4
Ni (mp-23) <1 1 0> <1 1 0> 0.121 70.9
Ni (mp-23) <1 1 1> <1 1 1> 0.123 86.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.128 212.6
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.130 260.3
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.145 86.8
C (mp-66) <1 0 0> <1 0 0> 0.154 50.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.158 200.4
C (mp-66) <1 1 0> <1 1 0> 0.161 70.9
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.163 260.3
C (mp-66) <1 1 1> <1 1 1> 0.163 86.8
Ge (mp-32) <1 1 1> <1 1 0> 0.167 283.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.173 212.6
SiC (mp-11714) <1 1 0> <1 1 0> 0.183 212.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.200 250.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
74 35 35 0 0 0
35 74 35 0 0 0
35 35 74 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
19.2 -6.1 -6.1 0 0 0
-6.1 19.2 -6.1 0 0 0
-6.1 -6.1 19.2 0 0 0
0 0 0 33.4 0 0
0 0 0 0 33.4 0
0 0 0 0 0 33.4
Shear Modulus GV
26 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Li_sv Ca_sv Ir
Final Energy/Atom
-3.9195 eV
Corrected Energy
-15.6780 eV
-15.6780 eV = -15.6780 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)