material

CaLa2FeO6
ID:

mvc-13412
DOI:

10.17188/1318879

Material Details

Final Magnetic Moment
-2.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-3.015 eV

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

Energy Above Hull / Atom
0.099 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
5.88 g/cm3

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

Decomposes To
CaLa(FeO3)2 + CaO + O2 + La2O3
Band Gap
1.663 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
AlN (mp-661) <0 0 1> <0 0 1> 206.8
AlN (mp-661) <1 0 0> <1 0 1> 252.2
GaAs (mp-2534) <1 1 0> <1 0 0> 236.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 206.8
GaN (mp-804) <0 0 1> <0 0 1> 118.2
GaN (mp-804) <1 0 1> <0 0 1> 354.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 88.6
SiO2 (mp-6930) <1 0 1> <1 1 1> 139.5
DyScO3 (mp-31120) <0 0 1> <1 0 0> 157.4
InAs (mp-20305) <1 1 1> <0 0 1> 206.8
CdS (mp-672) <0 0 1> <0 0 1> 206.8
CdS (mp-672) <1 1 0> <0 0 1> 354.6
LiF (mp-1138) <1 0 0> <1 0 1> 84.1
LiF (mp-1138) <1 1 0> <0 0 1> 118.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 265.9
Ag (mp-124) <1 0 0> <0 0 1> 88.6
GaSe (mp-1943) <0 0 1> <0 0 1> 88.6
AlN (mp-661) <1 0 1> <0 0 1> 236.4
AlN (mp-661) <1 1 0> <0 0 1> 265.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 206.8
GaAs (mp-2534) <1 0 0> <1 0 1> 168.1
BN (mp-984) <0 0 1> <0 0 1> 88.6
BN (mp-984) <1 0 1> <0 0 1> 325.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 206.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 206.8
SiO2 (mp-6930) <1 0 0> <0 0 1> 325.0
Al (mp-134) <1 0 0> <0 0 1> 147.7
Al (mp-134) <1 1 0> <0 0 1> 118.2
Al (mp-134) <1 1 1> <0 0 1> 29.5
KCl (mp-23193) <1 1 1> <0 0 1> 206.8
DyScO3 (mp-31120) <1 0 0> <1 0 0> 236.1
DyScO3 (mp-31120) <1 0 1> <1 0 1> 168.1
ZnSe (mp-1190) <1 0 0> <1 0 1> 168.1
ZnSe (mp-1190) <1 1 0> <1 0 0> 236.1
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 325.0
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 265.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 314.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 354.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 147.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 118.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 29.5
LiF (mp-1138) <1 1 1> <0 0 1> 29.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 295.5
TeO2 (mp-2125) <1 0 1> <1 0 0> 78.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 265.9
SiC (mp-7631) <0 0 1> <0 0 1> 206.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 88.6
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 139.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 206.8
Ag (mp-124) <1 1 0> <0 0 1> 118.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbSnCl3 (mp-998611) 0.4864 0.000 3
TlNiO3 (mp-998845) 0.4348 0.260 3
CaTcO3 (mp-998543) 0.4774 0.006 3
Sr3TeO6 (mp-768907) 0.3001 0.022 3
LaAgO3 (mp-768308) 0.4000 0.036 3
CaLa2CrO6 (mvc-13419) 0.1415 0.094 4
CaLa2VO6 (mvc-11094) 0.1281 0.041 4
CaLa2CoO6 (mvc-11031) 0.0607 0.041 4
CaLa2MnO6 (mvc-11030) 0.0930 0.014 4
CaLa2TiO6 (mvc-13624) 0.2180 0.063 4
Pb2O3 (mp-20078) 0.6875 0.010 2
LuO3 (mp-1021512) 0.6557 0.667 2
PtO2 (mp-1285) 0.6423 0.000 2
CeSe2 (mp-1080328) 0.6615 0.146 2
CeSe2 (mp-1080851) 0.6921 0.148 2
SrCoBiRuO6 (mp-743579) 0.6548 0.013 5
SrLaMnMoO6 (mp-690552) 0.6654 0.000 5
Sr5La3Mn4(WO6)4 (mp-694898) 0.6709 0.024 5
SrLaMnRuO6 (mp-39239) 0.5898 0.000 5
SrLaMnRuO6 (mp-690590) 0.6348 0.024 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Ca_sv La Fe_pv O
Final Energy/Atom
-7.3191 eV
Corrected Energy
-80.1380 eV
-80.1380 eV = -73.1912 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 2.7330 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations

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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)