material

La3Co

ID:

mp-640095

DOI:

10.17188/1279902


Tags: Lanthanum cobalt (3/1)

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
-0.091 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
6.82 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
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]
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.007 283.6
LiF (mp-1138) <1 1 1> <1 1 0> 0.007 289.9
LiF (mp-1138) <1 1 0> <1 0 0> 0.007 70.9
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.009 283.6
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.015 283.6
Ge (mp-32) <1 1 0> <1 0 0> 0.018 141.8
Mg (mp-153) <0 0 1> <0 0 1> 0.026 184.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.030 138.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.030 322.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.032 184.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.032 184.5
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.033 262.6
MgO (mp-1265) <1 1 0> <1 0 1> 0.034 253.7
GaAs (mp-2534) <1 1 0> <1 0 0> 0.042 141.8
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.045 283.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.046 230.7
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.056 212.7
GaAs (mp-2534) <1 1 1> <1 0 0> 0.059 283.6
CdTe (mp-406) <1 0 0> <0 1 0> 0.063 131.3
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.064 141.8
InSb (mp-20012) <1 0 0> <0 1 0> 0.067 131.3
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.067 328.3
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.068 230.7
Au (mp-81) <1 0 0> <0 1 0> 0.070 262.6
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.070 65.7
CdTe (mp-406) <1 1 0> <0 0 1> 0.070 184.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.073 276.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.073 212.7
InSb (mp-20012) <1 1 0> <0 0 1> 0.079 184.5
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.082 283.6
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.083 214.1
Fe3O4 (mp-19306) <1 1 1> <1 0 1> 0.083 253.7
C (mp-48) <0 0 1> <0 0 1> 0.084 276.8
TePb (mp-19717) <1 1 0> <0 0 1> 0.084 184.5
GaN (mp-804) <1 0 1> <0 0 1> 0.085 230.7
AlN (mp-661) <1 0 0> <1 0 1> 0.086 253.7
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.087 197.0
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.089 214.1
AlN (mp-661) <1 0 1> <1 0 1> 0.093 253.7
Ge (mp-32) <1 1 1> <1 0 0> 0.093 283.6
BN (mp-984) <1 0 1> <0 1 0> 0.093 262.6
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.097 322.9
Ag (mp-124) <1 0 0> <0 1 0> 0.100 262.6
C (mp-66) <1 0 0> <0 0 1> 0.106 230.7
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.107 214.1
InAs (mp-20305) <1 1 0> <1 0 0> 0.110 212.7
Ni (mp-23) <1 1 0> <1 0 0> 0.115 70.9
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.115 214.1
GaSe (mp-1943) <1 1 0> <0 0 1> 0.115 230.7
ZnO (mp-2133) <1 0 1> <0 1 1> 0.116 80.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 21 27 0 0 -0
21 50 27 0 0 0
27 27 47 0 0 0
0 0 0 7 0 0
0 0 0 0 14 0
-0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
19.7 -2.8 -9.6 0 0 0
-2.8 29.6 -15.5 0 0 0
-9.6 -15.5 35.5 0 0 0
0 0 0 134.9 0 0
0 0 0 0 73.2 0
0 0 0 0 0 77.6
Shear Modulus GV
13 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
0.57
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: La Co
Final Energy/Atom
-5.5631 eV
Corrected Energy
-89.0090 eV
-89.0090 eV = -89.0090 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 624005
  • 150531
  • 623980
  • 603189
  • 623997

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)