material

CaLaFeSbO6
ID:

mp-1639353

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
AFM
Formation Energy / Atom
-2.776 eV

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

Energy Above Hull / Atom
0.001 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
5.77 g/cm3

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

Decomposes To
CaLaFeSbO6
Band Gap
1.977 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
Pc [7]
Hall
P 2yc
Point Group
m
Crystal System
monoclinic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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%)

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]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.005 257.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.009 32.1
InSb (mp-20012) <1 1 0> <1 0 -1> 0.010 186.4
GaN (mp-804) <0 0 1> <0 0 1> 0.014 160.7
ZnO (mp-2133) <1 1 1> <0 1 1> 0.014 221.5
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.015 56.5
GaAs (mp-2534) <1 1 0> <1 0 -1> 0.015 46.6
Ni (mp-23) <1 1 0> <1 0 -1> 0.020 139.8
NaCl (mp-22862) <1 1 1> <0 1 0> 0.021 225.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.022 353.5
C (mp-66) <1 1 1> <0 0 1> 0.024 353.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.026 96.4
GdScO3 (mp-5690) <1 0 0> <1 0 -1> 0.026 46.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.026 96.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.027 321.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.029 192.8
SiC (mp-8062) <1 0 0> <1 1 -1> 0.034 324.2
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.042 72.3
Ge (mp-32) <1 1 0> <1 0 -1> 0.044 46.6
MgO (mp-1265) <1 1 0> <1 0 -1> 0.045 279.6
YVO4 (mp-19133) <0 0 1> <1 1 -1> 0.045 259.4
CdS (mp-672) <1 1 1> <1 1 -1> 0.047 259.4
C (mp-48) <0 0 1> <1 0 0> 0.054 169.4
Cu (mp-30) <1 0 0> <1 1 -1> 0.056 64.8
BaTiO3 (mp-5986) <1 0 1> <1 0 -1> 0.058 46.6
Mg (mp-153) <1 0 0> <1 1 1> 0.060 182.3
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.060 32.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.062 128.5
KCl (mp-23193) <1 0 0> <1 1 -1> 0.064 324.2
GdScO3 (mp-5690) <1 1 0> <1 1 -1> 0.066 64.8
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.074 135.3
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.079 96.4
TbScO3 (mp-31119) <1 0 0> <1 0 -1> 0.079 46.6
BN (mp-984) <1 0 1> <0 0 1> 0.080 160.7
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.083 56.5
Te2W (mp-22693) <0 1 1> <0 0 1> 0.084 289.2
SiO2 (mp-6930) <1 0 1> <1 0 -1> 0.086 139.8
LiF (mp-1138) <1 1 0> <1 0 -1> 0.091 46.6
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.092 276.9
TeO2 (mp-2125) <1 0 0> <1 0 -1> 0.092 139.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.103 160.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.104 160.7
MgAl2O4 (mp-3536) <1 1 0> <1 0 -1> 0.105 93.2
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.106 315.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.107 96.4
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.109 225.5
GaP (mp-2490) <1 1 0> <0 0 1> 0.110 128.5
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.114 55.4
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.122 128.5
TeO2 (mp-2125) <1 1 0> <1 1 -1> 0.122 194.5
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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrBiO3 (mp-29164) 0.1944 0.000 3
AlTlO3 (mp-768539) 0.2178 0.075 3
CaMoO3 (mvc-16572) 0.2328 0.134 3
NdMnO3 (mp-565535) 0.2305 0.287 3
VCdO3 (mp-25131) 0.2301 0.074 3
Ca2VWO6 (mvc-5055) 0.1582 0.027 4
Ca2MoWO6 (mvc-4994) 0.1693 0.065 4
La2MnVO6 (mp-565856) 0.1739 0.046 4
Ca2CoWO6 (mvc-10897) 0.1748 0.000 4
Sr2NdBiO6 (mp-23093) 0.1738 0.000 4
FeSb3 (mp-971669) 0.6195 0.000 2
Pb3O4 (mp-636813) 0.6255 0.038 2
Te2Ir (mp-569322) 0.6884 0.012 2
Al2O3 (mp-642363) 0.6547 0.280 2
CoSb3 (mp-1317) 0.6295 0.000 2
LiLaNdSbO6 (mp-776091) 0.1675 0.006 5
SrLaMnSbO6 (mp-743873) 0.1723 0.017 5
CaLaFeSnO6 (mvc-8991) 0.1763 0.025 5
CaLaTaFeO6 (mvc-9005) 0.1561 0.000 5
CaLaMnRuO6 (mp-690556) 0.1223 0.080 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 Sb O
Final Energy/Atom
-7.0030 eV
Corrected Energy
-305.6317 eV
Uncorrected energy = -280.1197 eV Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV Corrected energy = -305.6317 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)