material

CaLaFeSbO6

ID:

mvc-8959

DOI:

10.17188/1323279

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Material Details

Final Magnetic Moment
8.001 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
-2.768 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
5.76 g/cm3

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

Decomposes To
Stable
Band Gap
1.974 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

Band Structure

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

sign indicates spin ↑ ↓

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

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
172 105 89 0 -12 0
105 195 120 0 14 0
89 120 203 0 1 0
0 0 0 29 0 -11
-12 14 1 0 49 0
0 0 0 -11 0 63
Compliance Tensor Sij (10-12Pa-1)
9.5 -4.4 -1.6 0 3.5 0
-4.4 10.4 -4.2 0 -3.9 0
-1.6 -4.2 8.1 0 0.7 0
0 0 0 37.1 0 6.4
3.5 -3.9 0.7 0 22.2 0
0 0 0 6.4 0 16.9
Shear Modulus GV
45 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
131 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
0.79
Poisson's Ratio
0.35

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 0.010 3
NdMnO3 (mp-565535) 0.2305 0.007 3
VCdO3 (mp-25131) 0.2301 0.056 3
Ca2VWO6 (mvc-5055) 0.1582 0.029 4
Ca2MoWO6 (mvc-4994) 0.1693 0.005 4
La2MnVO6 (mp-565856) 0.1739 0.000 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 0.037 2
Te2Ir (mp-569322) 0.6884 0.015 2
Al2O3 (mp-642363) 0.6547 0.279 2
CoSb3 (mp-1317) 0.6295 0.000 2
LiLaNdSbO6 (mp-776091) 0.1675 0.004 5
SrLaMnSbO6 (mp-743873) 0.1723 0.000 5
CaLaFeSnO6 (mvc-8991) 0.1763 0.020 5
CaLaTaFeO6 (mvc-9005) 0.1561 0.000 5
CaLaMnRuO6 (mp-690556) 0.1223 0.000 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

Elasticity

Methodology

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
-6.9905 eV
Corrected Energy
-153.7042 eV
-153.7042 eV = -139.8108 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 5.4660 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)