material

LaCo5

ID:

mp-1731

DOI:

10.17188/1192444


Tags: Lanthanum cobalt (1/5) Cobalt lanthanum (5/1)

Material Details

Final Magnetic Moment
6.824 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
-0.014 eV

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

Energy Above Hull / Atom
0.035 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
8.26 g/cm3

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

Decomposes To
LaCo13 + La2Co3
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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

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]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 197.6
Ag (mp-124) <1 0 0> <1 0 1> 0.003 207.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.004 153.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.008 197.6
C (mp-66) <1 0 0> <1 0 1> 0.011 89.1
BN (mp-984) <0 0 1> <0 0 1> 0.011 22.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.012 65.9
Au (mp-81) <1 0 0> <1 0 1> 0.013 207.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.013 65.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.020 65.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.021 87.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.024 22.0
Au (mp-81) <1 1 0> <1 0 1> 0.024 148.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.028 197.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.028 22.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.029 285.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.031 320.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.031 320.0
PbSe (mp-2201) <1 1 0> <1 1 1> 0.033 164.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.033 285.5
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.033 153.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.034 197.6
GaSb (mp-1156) <1 1 0> <1 1 1> 0.034 164.0
Mg (mp-153) <0 0 1> <1 1 1> 0.034 123.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.035 200.0
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.038 220.0
C (mp-66) <1 1 1> <0 0 1> 0.038 22.0
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.039 138.6
CdS (mp-672) <0 0 1> <0 0 1> 0.040 197.6
CdSe (mp-2691) <1 1 0> <1 1 1> 0.040 164.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.041 80.0
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.044 138.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.045 123.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.045 123.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.046 260.0
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.047 326.7
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.050 87.8
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.051 138.6
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.053 311.7
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.055 242.5
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.059 69.3
CaCO3 (mp-3953) <1 0 1> <1 0 1> 0.061 89.1
Al2O3 (mp-1143) <1 0 1> <1 1 1> 0.064 328.1
CdS (mp-672) <1 1 1> <1 0 0> 0.065 260.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.068 153.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.070 285.5
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.072 69.3
Si (mp-149) <1 1 1> <0 0 1> 0.074 153.7
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.075 140.0
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.076 311.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
150 121 111 0 0 0
121 150 111 0 0 0
111 111 228 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
20.1 -14 -3 0 0 0
-14 20.1 -3 0 0 0
-3 -3 7.3 0 0 0
0 0 0 27.7 0 0
0 0 0 0 27.7 0
0 0 0 0 0 68.1
Shear Modulus GV
30 GPa
Bulk Modulus KV
135 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
131 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
1.38
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Co La
Final Energy/Atom
-6.7598 eV
Corrected Energy
-40.5589 eV
-40.5589 eV = -40.5589 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 623973
  • 624006
  • 623977
  • 102512
  • 623986
  • 623988
  • 623989
  • 623990
  • 623992
  • 150748
  • 657141

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)