material

La2CuO4

ID:

mp-19735

DOI:

10.17188/1194943


Tags: Dilanthanum cuprate Dilanthanum copper tetraoxide Dilanthanum copper oxide

Material Details

Final Magnetic Moment
-0.000 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
-2.990 eV

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

Energy Above Hull / Atom
0.065 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
7.04 g/cm3

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

Decomposes To
LaCuO2 + La2O3 + La(CuO2)2
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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%)

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]
TiO2 (mp-390) <0 0 1> <0 0 1> 0.000 14.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.000 72.4
GaSb (mp-1156) <1 1 1> <1 0 0> 0.000 200.9
Al (mp-134) <1 0 0> <0 0 1> 0.001 130.4
CdSe (mp-2691) <1 1 1> <1 0 0> 0.002 200.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.003 260.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.006 130.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.006 217.3
PbSe (mp-2201) <1 1 1> <1 0 0> 0.007 200.9
GaSe (mp-1943) <1 0 1> <0 0 1> 0.010 275.2
SiC (mp-7631) <1 1 1> <0 0 1> 0.012 246.2
SiC (mp-11714) <1 1 1> <0 0 1> 0.012 275.2
Cu (mp-30) <1 1 0> <0 0 1> 0.013 333.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.016 72.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.019 150.7
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.021 72.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.021 50.2
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.024 71.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.025 130.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.030 231.8
LiF (mp-1138) <1 1 1> <1 0 0> 0.031 200.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.037 246.2
C (mp-66) <1 0 0> <0 0 1> 0.040 115.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.048 231.8
CdS (mp-672) <0 0 1> <1 0 0> 0.052 200.9
C (mp-66) <1 1 1> <1 0 0> 0.054 200.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.058 333.2
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.069 200.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.083 159.3
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.084 200.9
C (mp-48) <1 0 1> <0 0 1> 0.087 217.3
Ni (mp-23) <1 1 0> <0 0 1> 0.090 362.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.092 159.3
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.095 231.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.096 130.4
InAs (mp-20305) <1 1 1> <1 0 0> 0.102 200.9
BN (mp-984) <0 0 1> <0 0 1> 0.103 115.9
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.107 261.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.117 260.7
GaSe (mp-1943) <1 0 0> <1 0 0> 0.118 200.9
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.122 115.9
CdS (mp-672) <1 0 0> <1 1 0> 0.124 142.0
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.129 213.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.131 275.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.144 213.1
CsI (mp-614603) <1 1 0> <1 0 1> 0.144 261.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.147 130.4
C (mp-48) <1 1 1> <0 0 1> 0.162 333.2
Cu (mp-30) <1 1 1> <1 0 0> 0.167 200.9
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.168 130.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
261 66 100 -0 0 0
66 261 100 0 0 0
100 100 247 -0 0 0
-0 0 -0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
4.6 -0.5 -1.7 0 0 0
-0.5 4.6 -1.7 0 0 0
-1.7 -1.7 5.4 0 0 0
0 0 0 28.5 0 0
0 0 0 0 28.5 0
0 0 0 0 0 20.9
Shear Modulus GV
57 GPa
Bulk Modulus KV
144 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
144 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
144 GPa
Elastic Anisotropy
0.85
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: O Cu_pv La
Final Energy/Atom
-7.4014 eV
Corrected Energy
-54.6191 eV
-54.6191 eV = -51.8099 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81152
  • 173892
  • 173894
  • 41643
  • 56528
  • 73909
  • 73910
  • 73911
  • 73912
  • 73913
  • 19003
  • 67836
  • 68381

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)