material

CaLaMn2O6

ID:

mp-25765

DOI:

10.17188/1200979


Tags: Lanthanum calcium manganate (III/IV)

Material Details

Final Magnetic Moment
28.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-2.785 eV

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

Energy Above Hull / Atom
0.003 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
5.47 g/cm3

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

Decomposes To
CaLaMn2O6
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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
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 ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.007 60.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.007 212.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.008 212.3
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.014 127.4
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.014 283.8
InAs (mp-20305) <1 0 0> <0 1 0> 0.018 304.4
GaP (mp-2490) <1 0 0> <0 1 0> 0.018 60.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.022 253.6
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.024 304.4
Mg (mp-153) <1 1 1> <0 1 0> 0.027 60.9
Mg (mp-153) <0 0 1> <0 0 1> 0.038 212.3
TiO2 (mp-390) <1 0 0> <0 0 1> 0.047 297.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.048 297.2
Al (mp-134) <1 1 0> <1 0 0> 0.052 253.6
GaN (mp-804) <1 1 1> <0 1 0> 0.053 60.9
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.054 254.8
C (mp-48) <0 0 1> <0 0 1> 0.055 339.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.061 225.0
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.062 253.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.065 225.0
Mg (mp-153) <1 0 1> <1 1 1> 0.074 112.5
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.084 243.6
TiO2 (mp-390) <0 0 1> <0 1 0> 0.089 243.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.096 297.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.099 339.7
Si (mp-149) <1 1 0> <0 0 1> 0.099 42.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.100 339.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.100 127.4
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.102 42.5
ZnO (mp-2133) <1 1 1> <1 0 0> 0.104 253.6
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.115 169.1
BN (mp-984) <1 1 0> <1 0 0> 0.117 169.1
GaP (mp-2490) <1 1 0> <0 0 1> 0.133 42.5
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.137 189.2
LiF (mp-1138) <1 0 0> <0 1 0> 0.142 304.4
CdSe (mp-2691) <1 0 0> <0 1 0> 0.142 304.4
C (mp-66) <1 1 0> <0 0 1> 0.144 339.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.144 127.4
Cu (mp-30) <1 1 1> <0 0 1> 0.146 297.2
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.163 253.6
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.181 182.7
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.182 42.5
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.183 42.5
GaSb (mp-1156) <1 0 0> <0 1 0> 0.183 304.4
TbScO3 (mp-31119) <0 1 0> <0 1 1> 0.197 222.7
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.198 104.2
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.199 84.9
Cu (mp-30) <1 1 0> <1 0 0> 0.215 169.1
Si (mp-149) <1 0 0> <0 1 0> 0.216 60.9
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.217 127.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
222 98 118 0 0 0
98 268 91 0 0 0
118 91 281 0 0 0
0 0 0 44 0 0
0 0 0 0 70 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
6.3 -1.6 -2.1 0 0 0
-1.6 4.6 -0.8 0 0 0
-2.1 -0.8 4.7 0 0 0
0 0 0 22.9 0 0
0 0 0 0 14.2 0
0 0 0 0 0 17.5
Shear Modulus GV
65 GPa
Bulk Modulus KV
154 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
153 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
153 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
12
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: O Ca_sv Mn_pv La
Final Energy/Atom
-7.5134 eV
Corrected Energy
-330.8390 eV
-330.8390 eV = -300.5372 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
  • 246476

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)