material

LaMnO3

ID:

mp-19025

DOI:

10.17188/1193810


Tags: Lanthanum manganate Lanthanum manganate(III)

Material Details

Final Magnetic Moment
4.000 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
-2.940 eV

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

Energy Above Hull / Atom
0.201 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
6.54 g/cm3

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

Decomposes To
La5Mn5O16 + La2O3 + Mn
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 150259 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

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.

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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]
SiC (mp-7631) <0 0 1> <1 1 1> 0.000 107.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 107.8
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.003 53.9
GaN (mp-804) <0 0 1> <1 1 1> 0.006 27.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.006 44.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.006 62.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.008 77.8
C (mp-66) <1 1 0> <1 1 0> 0.010 198.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.012 31.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.018 280.1
CdS (mp-672) <0 0 1> <1 1 1> 0.019 107.8
GaN (mp-804) <1 1 0> <1 1 0> 0.022 88.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.025 77.8
Au (mp-81) <1 1 0> <1 1 0> 0.028 198.1
Au (mp-81) <1 0 0> <1 0 0> 0.028 140.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.035 233.4
CdS (mp-672) <1 1 0> <1 1 0> 0.040 198.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.041 188.7
CsI (mp-614603) <1 1 1> <1 1 1> 0.044 107.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.044 88.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.044 62.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.046 77.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.054 242.1
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.087 80.9
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.089 132.0
Ag (mp-124) <1 1 0> <1 1 0> 0.093 198.1
Ag (mp-124) <1 0 0> <1 0 0> 0.095 140.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.096 242.6
Ni (mp-23) <1 0 0> <1 0 0> 0.099 62.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.110 107.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.123 44.0
InP (mp-20351) <1 1 0> <1 1 0> 0.134 198.1
InP (mp-20351) <1 0 0> <1 0 0> 0.136 140.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.141 186.7
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.143 155.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.146 77.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.149 171.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.150 171.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.154 176.1
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.154 132.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.160 220.1
Mg (mp-153) <1 1 0> <1 1 0> 0.161 88.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.165 77.8
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.171 53.9
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.173 323.4
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.188 280.1
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.193 295.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.197 140.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.198 311.2
TiO2 (mp-390) <1 1 0> <1 1 0> 0.199 264.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
288 105 105 0 0 0
105 288 105 0 0 0
105 105 288 0 0 0
0 0 0 80 0 0
0 0 0 0 80 0
0 0 0 0 0 80
Compliance Tensor Sij (10-12Pa-1)
4.3 -1.2 -1.2 -0.0 0.0 0.0
-1.2 4.3 -1.2 0.0 -0.0 0.0
-1.2 -1.2 4.3 0.0 0.0 -0.0
-0.0 0.0 0.0 12.5 -0.0 -0.0
0.0 -0.0 0.0 -0.0 12.5 -0.0
0.0 0.0 -0.0 -0.0 -0.0 12.5
Shear Modulus GV
85 GPa
Bulk Modulus KV
166 GPa
Shear Modulus GR
84 GPa
Bulk Modulus KR
166 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
166 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SnPt3C (mp-20446) 0.0000 0.648 3
LaOsN3 (mp-989564) 0.0000 0.053 3
ZrCdO3 (mp-1016845) 0.0000 0.345 3
KCoF3 (mp-561348) 0.0000 0.132 3
SmNiO3 (mp-1099668) 0.0000 0.122 3
Ba2VFeO6 (mp-1096778) 0.0000 2.272 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.747 4
Ba2YSbO6 (mp-14226) 0.0000 2.082 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.749 4
Fe4N (mp-535) 0.0000 0.070 2
Sr3Sb2 (mp-1013583) 0.0000 0.381 2
Ni4N (mp-20839) 0.0000 2.021 2
Sr3P2 (mp-1013552) 0.0000 0.403 2
Ca3P2 (mp-1013547) 0.0000 0.145 2
BaLaMgBiO6 (mp-41414) 0.0488 0.096 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.247 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.065 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Two series of LaMnO3 supported noble metal (Pt, Pd, Rh) catalysts prepared by the citrate method and calcined in air at 600 and 800C, respectively, were investigated. The catalysts resulting from me [...]
Ceramic honeycomb monoliths (Corning, 400 cpsi, Cordierite) were cut to obtain samples with 55 channels on the section, and were washcoated with La stabilized -Al2O3 as already described elsewhere [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition LaMnO3.

Text computed by synthesisproject.org.

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: La Mn_pv O
Final Energy/Atom
-7.9711 eV
Corrected Energy
-43.5843 eV
Uncorrected energy = -39.8553 eV Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV Composition-based energy adjustment (-1.668 eV/atom x 1.0 atoms) = -1.6680 eV Corrected energy = -43.5843 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 188401
  • 150259

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)