material

LiCaN

ID:

mp-31468

DOI:

10.17188/1205682


Tags: Lithium calcium nitride

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
-0.778 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
2.34 g/cm3

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

Decomposes To
Stable
Band Gap
1.379 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.008 163.2
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.010 236.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.011 141.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.011 141.7
BN (mp-984) <1 0 1> <0 1 1> 0.013 261.3
MoS2 (mp-1434) <1 1 1> <1 0 0> 0.015 236.1
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.018 51.4
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.020 261.3
GaN (mp-804) <1 1 1> <0 0 1> 0.020 61.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.022 61.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.025 81.6
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.026 326.5
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.028 265.3
C (mp-48) <1 1 0> <1 0 0> 0.029 330.6
C (mp-48) <1 0 1> <0 1 1> 0.033 298.6
Mg (mp-153) <0 0 1> <1 0 0> 0.033 141.7
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.034 257.2
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.036 326.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.036 169.9
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.038 204.0
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.039 112.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.040 61.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.044 306.1
GaP (mp-2490) <1 1 0> <1 0 1> 0.045 257.2
Mg (mp-153) <1 1 1> <0 0 1> 0.049 61.2
Ni (mp-23) <1 1 1> <1 1 0> 0.050 169.9
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.051 204.0
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.051 257.2
BN (mp-984) <1 0 0> <0 1 0> 0.055 156.3
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.055 102.0
GaN (mp-804) <0 0 1> <1 0 0> 0.057 141.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.059 306.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.061 224.4
Ga2O3 (mp-886) <1 1 -1> <1 1 1> 0.061 240.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.061 224.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.062 224.4
YVO4 (mp-19133) <1 1 0> <0 1 1> 0.063 261.3
SiC (mp-11714) <1 0 0> <0 1 1> 0.063 186.6
CdTe (mp-406) <1 1 0> <1 0 1> 0.063 308.7
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.064 163.2
Ni (mp-23) <1 1 0> <0 1 0> 0.067 156.3
InP (mp-20351) <1 0 0> <1 0 0> 0.068 141.7
InSb (mp-20012) <1 1 0> <1 0 1> 0.070 308.7
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.073 283.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.076 61.2
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.078 112.0
CdS (mp-672) <1 1 0> <0 1 1> 0.079 149.3
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.081 326.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.083 306.1
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.090 326.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
120 53 30 0 0 0
53 120 40 0 0 0
30 40 139 0 0 0
0 0 0 39 0 0
0 0 0 0 40 0
0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
10.5 -4.3 -1 0 0 0
-4.3 11 -2.3 0 0 0
-1 -2.3 8.1 0 0 0
0 0 0 26 0 0
0 0 0 0 24.8 0
0 0 0 0 0 24.9
Shear Modulus GV
41 GPa
Bulk Modulus KV
70 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
70 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Li_sv N Ca_sv
Final Energy/Atom
-4.7312 eV
Corrected Energy
-56.7738 eV
-56.7738 eV = -56.7738 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107304

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)