material

CaLaMn2O6

ID:

mvc-11813

DOI:

10.17188/1318331


Tags: High pressure experimental phase Lanthanum calcium manganate (III/IV)

Material Details

Final Magnetic Moment
27.999 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
-2.785 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
5.49 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
Pmn21 [31]
Hall
P 2ac 2
Point Group
mm2
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 ↑ ↓

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]
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.002 89.8
Si (mp-149) <1 0 0> <0 0 1> 0.006 29.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.007 29.9
BN (mp-984) <1 1 1> <0 1 0> 0.009 169.9
BN (mp-984) <0 0 1> <0 1 1> 0.011 103.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.011 149.7
SiC (mp-7631) <1 0 1> <0 0 1> 0.015 239.5
GaN (mp-804) <1 0 0> <0 0 1> 0.017 269.4
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.018 42.5
Al (mp-134) <1 1 0> <0 1 0> 0.019 254.8
Si (mp-149) <1 1 0> <0 1 0> 0.019 42.5
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.021 42.5
Te2W (mp-22693) <0 1 0> <1 1 1> 0.028 268.9
MoSe2 (mp-1634) <1 1 0> <1 1 1> 0.033 268.9
C (mp-48) <0 0 1> <0 0 1> 0.037 209.5
C (mp-48) <1 0 0> <1 1 1> 0.044 134.5
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.049 269.4
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.049 254.8
GaTe (mp-542812) <1 0 0> <0 1 1> 0.065 311.7
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.065 212.3
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.073 127.4
WS2 (mp-224) <1 0 0> <1 1 1> 0.078 134.5
GaP (mp-2490) <1 1 0> <0 1 0> 0.079 42.5
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.089 239.5
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.089 127.4
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.097 84.9
YVO4 (mp-19133) <1 0 1> <0 1 1> 0.100 207.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.107 29.9
WS2 (mp-224) <1 1 0> <0 1 1> 0.109 155.9
GaP (mp-2490) <1 1 1> <0 1 0> 0.109 212.3
BN (mp-984) <1 1 0> <0 1 0> 0.110 169.9
Cu (mp-30) <1 1 1> <0 1 0> 0.110 339.7
Ge (mp-32) <1 0 0> <0 0 1> 0.114 269.4
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.115 52.0
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.129 84.9
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.134 169.9
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.137 42.5
Mg (mp-153) <0 0 1> <0 1 1> 0.139 52.0
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.139 52.1
WS2 (mp-224) <0 0 1> <1 0 1> 0.140 52.1
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.148 268.9
TiO2 (mp-390) <1 1 1> <0 0 1> 0.149 329.3
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.150 212.3
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.151 299.3
WS2 (mp-224) <1 1 1> <0 1 1> 0.154 155.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.155 149.7
LiNbO3 (mp-3731) <0 0 1> <0 1 1> 0.156 311.7
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.157 254.8
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.158 155.9
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.170 29.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
220 114 90 0 0 0
114 215 138 0 0 0
90 138 248 0 0 0
0 0 0 82 0 0
0 0 0 0 51 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
6.3 -2.9 -0.7 0 0 0
-2.9 8.6 -3.7 0 0 0
-0.7 -3.7 6.4 0 0 0
0 0 0 12.2 0 0
0 0 0 0 19.6 0
0 0 0 0 0 11.6
Shear Modulus GV
67 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
150 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
151 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaGeO3 (mp-8130) 0.2206 0.108 3
SmAlO3 (mp-7405) 0.2203 0.000 3
SrSnO3 (mp-2879) 0.1912 0.000 3
EuMnO3 (mp-25667) 0.2103 0.000 3
SrZrO3 (mp-4387) 0.2252 0.000 3
CaPrMn2O6 (mvc-15049) 0.1728 0.000 4
CaLa(FeO3)2 (mvc-8960) 0.1731 0.000 4
CaPr(CuO3)2 (mvc-9276) 0.1740 0.046 4
CaPr(NiO3)2 (mvc-9646) 0.1578 0.017 4
SrCa3Mn4O12 (mp-1094044) 0.1616 0.047 4
Ca6Pr6Mn11CrO36 (mp-706248) 0.1655 0.000 5
CaLaFeCuO6 (mvc-8962) 0.1510 0.042 5
CaLaTiCrO6 (mvc-16468) 0.1610 0.000 5
CaLaCrCoO6 (mvc-9966) 0.1558 0.111 5
CaLaTiCrO6 (mp-39159) 0.1586 0.001 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
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Ca_sv La Mn_pv O
Final Energy/Atom
-7.5179 eV
Corrected Energy
-331.0175 eV
-331.0175 eV = -300.7157 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 13.4468 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 246478
Submitted by
User remarks:
  • High pressure experimental phase
  • Lanthanum calcium manganate (III/IV)

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)