material

LaCrO3

ID:

mp-19281

DOI:

10.17188/1194172


Tags: Lanthanum chromate(III) Perovskite Lanthanum trioxochromate Lanthanum chromium oxide (1/1/3)

Material Details

Final Magnetic Moment
12.000 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
-3.193 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
6.44 g/cm3

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

Decomposes To
Stable
Band Gap
2.165 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

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]
SrTiO3 (mp-4651) <1 0 1> <0 1 1> 0.001 53.9
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.003 62.4
SiC (mp-11714) <0 0 1> <0 1 1> 0.005 107.8
SiC (mp-7631) <0 0 1> <0 1 1> 0.005 107.8
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.007 43.9
GaN (mp-804) <0 0 1> <0 1 1> 0.010 53.9
GaN (mp-804) <1 1 0> <0 1 0> 0.013 87.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.017 281.2
SrTiO3 (mp-4651) <1 1 1> <1 1 1> 0.019 69.7
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.019 351.3
Ag (mp-124) <1 0 0> <0 0 1> 0.020 156.2
CdS (mp-672) <0 0 1> <0 1 1> 0.022 107.8
Au (mp-81) <1 0 0> <0 0 1> 0.023 156.2
CsI (mp-614603) <1 1 0> <0 1 0> 0.025 87.8
BN (mp-984) <0 0 1> <0 0 1> 0.026 218.7
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.027 249.4
TiO2 (mp-390) <1 1 0> <1 1 1> 0.030 209.2
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.034 281.2
CsI (mp-614603) <1 1 1> <0 1 1> 0.047 107.8
Mg (mp-153) <1 0 0> <1 1 0> 0.048 249.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.049 156.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.056 31.2
CsI (mp-614603) <1 0 0> <1 1 0> 0.069 62.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.079 156.2
Al2O3 (mp-1143) <0 0 1> <0 1 1> 0.092 161.7
InP (mp-20351) <1 0 0> <0 0 1> 0.093 281.2
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.099 156.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.109 156.2
WS2 (mp-224) <1 1 0> <0 0 1> 0.113 156.2
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.115 107.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.115 156.2
Mg (mp-153) <1 1 0> <0 1 0> 0.117 87.8
KCl (mp-23193) <1 1 0> <0 1 0> 0.117 175.7
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.122 139.5
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.126 219.6
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.129 249.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.132 187.5
Ni (mp-23) <1 0 0> <1 1 0> 0.134 62.4
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.137 43.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.171 281.2
Mg (mp-153) <1 0 1> <1 1 1> 0.179 279.0
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.187 323.4
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.188 62.4
WS2 (mp-224) <1 0 1> <0 1 1> 0.190 323.4
LaF3 (mp-905) <0 0 1> <0 1 1> 0.191 323.4
GaN (mp-804) <1 1 1> <0 1 1> 0.217 215.6
NdGaO3 (mp-3196) <1 0 1> <0 1 1> 0.221 53.9
ZnO (mp-2133) <1 0 1> <0 1 0> 0.236 219.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.239 156.2
Ni (mp-23) <1 1 1> <0 0 1> 0.240 343.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
240 93 128 0 0 0
93 298 114 0 0 0
128 114 289 0 0 0
0 0 0 83 0 0
0 0 0 0 98 0
0 0 0 0 0 90
Compliance Tensor Sij (10-12Pa-1)
5.7 -0.9 -2.1 0 0 0
-0.9 4.1 -1.2 0 0 0
-2.1 -1.2 4.9 0 0 0
0 0 0 12 0 0
0 0 0 0 10.2 0
0 0 0 0 0 11.1
Shear Modulus GV
87 GPa
Bulk Modulus KV
166 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
164 GPa
Shear Modulus GVRH
86 GPa
Bulk Modulus KVRH
165 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
18
U Values
Cr: 3.7 eV
Pseudopotentials
VASP PAW: O Cr_pv La
Final Energy/Atom
-8.2437 eV
Corrected Energy
-181.3532 eV
-181.3532 eV = -164.8738 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 8.0520 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 91270
  • 89098
  • 153615
  • 173469
  • 167588
  • 151219
  • 166837
  • 165054
  • 81984
  • 50755
  • 160073
  • 59595
  • 160076
  • 160077
  • 160078
  • 180177
  • 9938
  • 180183
  • 180184
  • 100185
  • 108900
  • 79344
  • 51191

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)