material

Ba4Y2Cu6O13

ID:

mp-20897

DOI:

10.17188/1196091


Tags: Yttrium barium copper oxide (1/2/3/6.5) Yttrium barium copper oxide (2/4/6/13)

Material Details

Final Magnetic Moment
-0.344 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
-2.220 eV

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

Energy Above Hull / Atom
0.011 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
6.05 g/cm3

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

Decomposes To
Ba2Y(CuO2)4 + Ba(CuO)2 + Y2O3 + BaCuO2
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
Pmmm [47]
Hall
-P 2 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]
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.002 211.3
Si (mp-149) <1 1 0> <0 0 1> 0.002 211.3
LiNbO3 (mp-3731) <1 0 0> <0 1 1> 0.029 222.8
Te2W (mp-22693) <0 0 1> <0 0 1> 0.039 332.0
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.053 280.8
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.062 278.4
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.079 194.5
Ni (mp-23) <1 1 1> <0 0 1> 0.079 362.2
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.094 93.6
Au (mp-81) <1 0 0> <0 1 0> 0.099 140.4
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.100 211.3
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.107 103.6
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.109 327.6
Te2W (mp-22693) <0 1 0> <0 0 1> 0.111 271.6
Ni (mp-23) <1 1 0> <1 1 0> 0.116 103.6
SiC (mp-7631) <1 0 1> <0 0 1> 0.117 241.5
Al (mp-134) <1 1 0> <1 1 0> 0.119 207.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.124 211.3
Ag (mp-124) <1 0 0> <0 1 0> 0.126 140.4
LaF3 (mp-905) <1 0 1> <0 1 1> 0.138 278.4
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.139 60.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.139 207.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.143 211.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.144 120.7
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.146 150.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.153 150.9
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.155 140.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.155 211.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.174 150.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.175 103.6
BN (mp-984) <0 0 1> <0 0 1> 0.177 150.9
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.178 327.6
YVO4 (mp-19133) <1 0 1> <0 1 1> 0.185 278.4
BN (mp-984) <1 1 1> <0 0 1> 0.186 241.5
C (mp-48) <1 0 0> <1 0 1> 0.212 97.2
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.215 271.6
Mg (mp-153) <1 1 1> <0 1 0> 0.217 327.6
InP (mp-20351) <1 0 0> <0 1 0> 0.220 140.4
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.225 215.8
GaN (mp-804) <1 0 1> <0 1 0> 0.234 234.0
GaN (mp-804) <0 0 1> <0 1 0> 0.234 234.0
Te2Mo (mp-602) <1 1 0> <0 1 1> 0.236 278.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.236 150.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.237 103.6
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.237 271.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.239 211.3
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.240 222.8
LiTaO3 (mp-3666) <1 0 0> <0 1 1> 0.250 222.8
ZnSe (mp-1190) <1 1 0> <0 1 1> 0.255 278.4
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.255 280.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
205 47 105 0 0 0
47 108 48 0 0 0
105 48 211 0 0 0
0 0 0 40 0 0
0 0 0 0 75 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
6.8 -1.6 -3 0 0 0
-1.6 10.6 -1.6 0 0 0
-3 -1.6 6.6 0 0 0
0 0 0 25.2 0 0
0 0 0 0 13.4 0
0 0 0 0 0 34
Shear Modulus GV
50 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
94 GPa
Elastic Anisotropy
0.88
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: O Cu_pv Y_sv Ba_sv
Final Energy/Atom
-6.2303 eV
Corrected Energy
-164.8872 eV
-164.8872 eV = -155.7574 eV (uncorrected energy) - 9.1298 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 75697
  • 96017
  • 73896
  • 96016
  • 390001
  • 96018
  • 96019
  • 96020

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)