material

La2Co3

ID:

mp-569054

DOI:

10.17188/1274913


Tags: Lanthanum cobalt (2/3) Cobalt lanthanum (3/2)

Material Details

Final Magnetic Moment
3.727 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
-0.090 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
7.87 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
Cmce [64]
Hall
-C 2bc 2
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Si (mp-149) <1 0 0> <1 0 0> 0.003 239.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.004 239.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.007 239.8
GaAs (mp-2534) <1 0 0> <1 1 0> 0.019 264.5
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.022 264.5
LaF3 (mp-905) <1 0 1> <1 0 1> 0.022 282.2
LiF (mp-1138) <1 1 0> <0 1 0> 0.024 260.1
GaN (mp-804) <0 0 1> <0 1 0> 0.026 297.2
Ge (mp-32) <1 0 0> <1 1 0> 0.029 264.5
ZnO (mp-2133) <0 0 1> <1 1 0> 0.034 264.5
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.037 88.2
Cu (mp-30) <1 1 0> <0 0 1> 0.037 148.7
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.037 94.1
Ni (mp-23) <1 1 0> <0 0 1> 0.038 297.3
GaSe (mp-1943) <1 0 0> <1 1 1> 0.040 202.3
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.042 297.2
KCl (mp-23193) <1 1 1> <1 0 1> 0.042 282.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.043 247.8
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.043 94.1
MgO (mp-1265) <1 1 0> <0 1 1> 0.045 309.7
Ag (mp-124) <1 1 1> <1 0 0> 0.046 239.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.050 346.9
SiC (mp-8062) <1 1 1> <0 1 0> 0.050 334.4
SiC (mp-8062) <1 1 0> <0 0 1> 0.052 297.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.053 239.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.053 346.9
AlN (mp-661) <0 0 1> <0 1 0> 0.054 297.2
Au (mp-81) <1 1 1> <1 0 0> 0.058 239.8
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.059 282.2
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.059 188.1
TiO2 (mp-390) <1 0 1> <1 0 0> 0.062 79.9
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.062 264.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.063 346.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.064 346.9
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.067 264.5
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.069 282.2
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.069 185.8
SiC (mp-7631) <1 0 0> <0 1 0> 0.071 185.8
Cu (mp-30) <1 0 0> <1 1 0> 0.071 264.5
YVO4 (mp-19133) <1 0 0> <0 1 1> 0.072 185.8
CdS (mp-672) <1 1 1> <0 1 1> 0.073 309.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.075 346.9
C (mp-66) <1 0 0> <0 0 1> 0.075 297.3
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.077 346.9
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.080 282.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.081 247.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.083 346.9
Mg (mp-153) <1 0 0> <0 1 0> 0.087 148.6
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.090 282.2
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.091 282.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
83 63 78 0 0 0
63 88 52 0 0 0
78 52 137 0 0 0
0 0 0 5 0 0
0 0 0 0 23 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
46.3 -22.9 -17.7 0 0 0
-22.9 26 3.2 0 0 0
-17.7 3.2 16.1 0 0 0
0 0 0 188.2 0 0
0 0 0 0 42.7 0
0 0 0 0 0 52.2
Shear Modulus GV
17 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
73 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
75 GPa
Elastic Anisotropy
2.82
Poisson's Ratio
0.41

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
-6.3260 eV
Corrected Energy
-63.2600 eV
-63.2600 eV = -63.2600 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 623979
  • 623996
  • 102511

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)