material

LaCo5

ID:

mp-570460

DOI:

10.17188/1275719


Tags: Lanthanum cobalt (1/5)

Material Details

Final Magnetic Moment
13.481 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Ferri
Formation Energy / Atom
-0.018 eV

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

Energy Above Hull / Atom
0.030 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
8.25 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
Cccm [66]
Hall
-C 2 2c
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material
  • 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]
AlN (mp-661) <1 0 1> <0 1 0> 0.003 160.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.006 353.3
C (mp-66) <1 0 0> <0 1 1> 0.007 178.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.011 132.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.011 88.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.011 132.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.012 44.2
C (mp-66) <1 1 1> <0 0 1> 0.014 44.2
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.031 320.5
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.034 318.5
LiF (mp-1138) <1 1 0> <0 0 1> 0.041 353.3
SrTiO3 (mp-4651) <1 1 1> <0 1 0> 0.042 280.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.044 309.2
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.045 318.5
CdSe (mp-2691) <1 1 0> <1 0 1> 0.045 163.5
Mg (mp-153) <0 0 1> <1 0 1> 0.046 245.3
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.048 220.8
Te2W (mp-22693) <0 0 1> <0 1 0> 0.049 200.3
GaSb (mp-1156) <1 1 0> <1 0 1> 0.051 163.5
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.052 309.2
AlN (mp-661) <0 0 1> <0 0 1> 0.053 265.0
CaCO3 (mp-3953) <1 0 1> <0 1 1> 0.054 178.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.055 309.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.055 309.2
LaAlO3 (mp-2920) <1 1 0> <1 0 1> 0.058 245.3
ZnO (mp-2133) <1 1 1> <0 0 1> 0.061 220.8
PbSe (mp-2201) <1 0 0> <0 0 1> 0.063 309.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.064 132.5
PbSe (mp-2201) <1 1 0> <1 0 1> 0.065 163.5
BN (mp-984) <0 0 1> <0 0 1> 0.068 44.2
TePb (mp-19717) <1 1 0> <1 0 1> 0.069 245.3
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.070 132.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.072 132.5
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.073 245.3
WS2 (mp-224) <0 0 1> <1 0 1> 0.073 245.3
GaN (mp-804) <0 0 1> <0 0 1> 0.086 353.3
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.086 163.5
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.087 137.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.090 132.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.095 44.2
InAs (mp-20305) <1 1 0> <1 0 1> 0.098 163.5
Fe2O3 (mp-24972) <1 0 1> <0 1 1> 0.101 298.1
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.102 318.5
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.102 137.6
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.108 88.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.112 309.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.115 132.5
Mg (mp-153) <1 0 1> <0 1 1> 0.116 298.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.116 132.5
InP (mp-20351) <1 1 0> <0 1 1> 0.119 298.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
211 109 108 0 0 0
109 172 101 -0 0 0
108 101 167 0 0 0
0 -0 0 28 0 0
0 0 0 0 35 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
8 -3.2 -3.2 0 0 0
-3.2 10.3 -4.2 0 0 0
-3.2 -4.2 10.6 0 0 0
0 0 0 36.3 0 0
0 0 0 0 28.5 0
0 0 0 0 0 23.4
Shear Modulus GV
37 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
130 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
131 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
39
U Values
--
Pseudopotentials
VASP PAW: La Co
Final Energy/Atom
-6.7641 eV
Corrected Energy
-81.1692 eV
-81.1692 eV = -81.1692 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 158277

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)