material

La2CuO4

ID:

mp-36480

DOI:

10.17188/1207183

Warnings: [?]
  1. Volume change > 20.0%

Tags: Dilanthanum cuprate Dilanthanum tetraoxocuprate(II) - T phase, HT 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
-3.003 eV

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

Energy Above Hull / Atom
0.052 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
6.92 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
Cmce [64]
Hall
-C 2bc 2
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%)

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]
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.002 217.9
C (mp-48) <0 0 1> <0 1 0> 0.004 237.5
WS2 (mp-224) <1 1 0> <1 1 0> 0.008 78.5
BN (mp-984) <1 1 0> <1 0 1> 0.014 101.0
SiC (mp-11714) <0 0 1> <0 1 0> 0.016 148.5
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.017 89.1
GaN (mp-804) <0 0 1> <0 1 0> 0.019 89.1
SiC (mp-7631) <0 0 1> <0 1 0> 0.019 148.5
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.032 235.4
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.034 217.9
MoS2 (mp-1434) <1 1 0> <0 1 0> 0.038 118.8
ZnO (mp-2133) <1 1 1> <1 1 0> 0.047 156.9
WS2 (mp-224) <1 0 0> <0 1 1> 0.056 228.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.057 70.2
WS2 (mp-224) <0 0 1> <0 1 0> 0.065 89.1
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.066 89.1
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.068 267.2
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.069 267.2
GaN (mp-804) <1 0 1> <1 1 1> 0.090 210.6
GaSe (mp-1943) <0 0 1> <1 0 1> 0.095 101.0
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.100 267.2
Te2W (mp-22693) <0 1 1> <1 1 0> 0.100 235.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.102 78.5
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.102 148.5
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.111 118.8
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.112 304.8
ZnSe (mp-1190) <1 1 1> <0 1 1> 0.122 228.6
GaAs (mp-2534) <1 1 1> <0 1 1> 0.122 228.6
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.128 313.9
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.130 280.8
BN (mp-984) <0 0 1> <0 1 0> 0.140 237.5
SiC (mp-11714) <1 1 1> <1 0 0> 0.141 217.9
C (mp-48) <1 0 0> <1 1 1> 0.141 210.6
Ge (mp-32) <1 1 1> <0 1 1> 0.144 228.6
BN (mp-984) <1 0 0> <1 1 1> 0.146 210.6
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.153 313.9
SiC (mp-11714) <1 1 0> <0 1 0> 0.154 267.2
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.159 89.1
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.160 237.5
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.166 313.9
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.166 89.1
TeO2 (mp-2125) <0 1 0> <0 1 0> 0.176 207.8
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.181 70.2
AlN (mp-661) <1 1 1> <0 1 1> 0.186 228.6
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.208 156.9
Ge (mp-32) <1 0 0> <0 1 0> 0.211 267.2
LiF (mp-1138) <1 0 0> <0 1 0> 0.211 267.2
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.214 267.2
Cu (mp-30) <1 0 0> <0 1 0> 0.223 118.8
GaAs (mp-2534) <1 0 0> <0 1 0> 0.231 267.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
149 86 87 0 0 0
86 222 90 0 0 0
87 90 192 0 0 0
0 0 0 41 0 0
0 0 0 0 77 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
10.1 -2.5 -3.4 0 0 0
-2.5 6.2 -1.7 0 0 0
-3.4 -1.7 7.6 0 0 0
0 0 0 24.2 0 0
0 0 0 0 13 0
0 0 0 0 0 18.1
Shear Modulus GV
55 GPa
Bulk Modulus KV
121 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Cu_pv La O
Final Energy/Atom
-7.4148 eV
Corrected Energy
-109.4253 eV
-109.4253 eV = -103.8070 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 78297
  • 41499
  • 78237
  • 74145
  • 74150
  • 173895
  • 72237
  • 261661
  • 73906
  • 73907
  • 73908
  • 1076
  • 69311
  • 69312
  • 173891
  • 173893
  • 87969
  • 78287
  • 78288
  • 78289
  • 78290
  • 78291
  • 78292
  • 78293
  • 78294
  • 78295
  • 78296
  • 50265
  • 78298
  • 78299
  • 78300
  • 78194
  • 75891
  • 67837
  • 89173
User remarks:
  • ordering of disordered crystal

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)