material

LaMnO3

ID:

mp-19657

DOI:

10.17188/1194867

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

Tags: Lanthanum manganate(III) - HT Lanthanum manganese oxide (1/1/3.11) Lanthanum manganate Lanthanum manganate(III) Lanthanum trioxomanganate Lanthanum manganate(III) - LT High pressure experimental phase

Material Details

Final Magnetic Moment
16.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-3.021 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
6.32 g/cm3

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

Decomposes To
Stable
Band Gap
0.250 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic
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%)

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]
GaP (mp-2490) <1 1 1> <1 1 0> 0.002 315.6
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.003 315.6
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.006 43.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.024 182.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.026 136.7
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.027 252.5
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.030 229.8
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.033 131.1
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.034 280.8
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.039 197.0
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.041 131.3
AlN (mp-661) <0 0 1> <0 1 1> 0.045 109.3
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.053 229.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.054 91.1
C (mp-66) <1 1 0> <0 0 1> 0.055 197.0
Au (mp-81) <1 1 0> <0 0 1> 0.057 98.5
GaN (mp-804) <1 1 0> <0 1 0> 0.057 87.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.058 189.4
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.060 136.7
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.060 273.3
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.062 318.9
TeO2 (mp-2125) <0 1 0> <0 1 1> 0.064 273.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.069 227.8
CsI (mp-614603) <1 1 0> <0 1 0> 0.069 87.4
ZnO (mp-2133) <1 0 1> <0 1 0> 0.070 218.5
BN (mp-984) <1 0 0> <1 0 0> 0.073 136.7
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.075 262.7
AlN (mp-661) <1 1 1> <0 0 1> 0.082 197.0
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.092 295.5
Ag (mp-124) <1 1 0> <0 0 1> 0.094 98.5
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.094 91.1
Te2W (mp-22693) <0 1 1> <0 0 1> 0.097 295.5
TiO2 (mp-390) <1 1 0> <1 1 0> 0.100 315.6
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.100 305.9
Ge (mp-32) <1 1 0> <1 1 0> 0.102 189.4
KCl (mp-23193) <1 1 0> <0 1 0> 0.103 174.8
Ni (mp-23) <1 0 0> <1 0 0> 0.105 182.2
Ag (mp-124) <1 0 0> <1 0 0> 0.109 136.7
Ga2O3 (mp-886) <0 1 0> <1 0 1> 0.110 280.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.111 273.3
Ag (mp-124) <1 1 1> <0 0 1> 0.113 295.5
GaN (mp-804) <1 0 1> <0 0 1> 0.114 131.3
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.115 305.9
SiC (mp-7631) <0 0 1> <0 1 1> 0.125 109.3
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.132 252.5
Mg (mp-153) <1 0 0> <1 1 0> 0.134 252.5
GaN (mp-804) <0 0 1> <0 0 1> 0.135 164.2
InP (mp-20351) <1 1 0> <0 0 1> 0.141 98.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.143 136.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.144 136.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
101 128 71 0 -0 -0
128 226 131 0 -0 -0
71 131 226 0 -0 -0
0 0 0 70 -0 -0
-0 -0 -0 -0 62 0
-0 -0 -0 -0 0 76
Compliance Tensor Sij (10-12Pa-1)
35.6 -20.7 0.8 0 0 0
-20.7 18.6 -4.3 0 0 0
0.8 -4.3 6.7 0 0 0
0 0 0 14.3 0 0
0 0 0 0 16.1 0
0 0 0 0 0 13.1
Shear Modulus GV
57 GPa
Bulk Modulus KV
134 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
4.57
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaCrO3 (mp-24909) 0.3008 0.055 3
NdMnO3 (mp-25051) 0.2810 0.000 3
PrMnO3 (mp-25037) 0.1915 0.000 3
LaVO3 (mp-19350) 0.2864 0.000 3
LaMnO3 (mp-629046) 0.1440 0.000 3
Sr2UFeO6 (mp-566298) 0.3215 0.008 4
CaTaNO2 (mp-556340) 0.2989 0.010 4
Nd2MnNiO6 (mp-18899) 0.3050 0.000 4
Nd2MnCoO6 (mp-19336) 0.2934 0.000 4
Nd2MnCoO6 (mp-641931) 0.3055 0.000 4
Pb3O4 (mp-636813) 0.7269 0.037 2
CaLaMnSnO6 (mp-694915) 0.2341 0.052 5
CaNdTiMnO6 (mp-41742) 0.2230 0.024 5
CaLaTiMnO6 (mvc-16554) 0.3035 0.025 5
CaLaCrSbO6 (mvc-9973) 0.2868 0.086 5
CaNdTiMnO6 (mp-705449) 0.2206 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].

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
-8.0451 eV
Corrected Energy
-176.0529 eV
-176.0529 eV = -160.9021 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 6.7234 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 82226
  • 82228
  • 161929
  • 50335
  • 168694
  • 90424
  • 161928
  • 182575
  • 167070
  • 88388
  • 82227
  • 83761
  • 16280
  • 185279
  • 50336
  • 162002
  • 50334
  • 56616
  • 51653
  • 16281
User remarks:
  • High pressure experimental phase
  • Lanthanum manganate

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)