material

Ba2YCu3O7

ID:

mp-20674

DOI:

10.17188/1195834


Tags: Dibarium yttrium copper(III) dicopper oxide Dibarium yttrium dicopper copper(III) oxide Yttrium barium copper oxide (1/2/3/7) Yttrium dibarium dicopper copper(III) 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
-2.193 eV

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

Energy Above Hull / Atom
0.021 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
6.20 g/cm3

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

Decomposes To
Ba2Y(CuO2)4 + Y2O3 + Ba2(CuO2)3 + 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.004 191.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.031 194.9
GaSe (mp-1943) <1 0 0> <0 0 1> 0.033 135.9
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.041 226.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.044 194.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.053 120.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.056 129.9
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.058 256.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.066 256.6
WS2 (mp-224) <0 0 1> <1 1 0> 0.066 194.9
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.067 194.9
Al (mp-134) <1 1 1> <0 0 1> 0.068 226.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.074 129.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.078 75.5
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.079 335.3
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.081 239.5
Mg (mp-153) <0 0 1> <1 1 0> 0.081 194.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.085 226.4
Ag (mp-124) <1 1 0> <1 1 0> 0.087 194.9
AlN (mp-661) <1 0 1> <0 1 1> 0.097 143.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.100 241.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.102 129.9
C (mp-66) <1 0 0> <0 0 1> 0.109 256.6
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.112 129.9
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.114 129.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.114 241.5
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.116 266.8
TiO2 (mp-390) <1 0 1> <0 0 1> 0.121 120.8
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.123 256.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.126 259.9
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.126 266.8
C (mp-66) <1 1 1> <0 0 1> 0.127 241.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.128 135.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.130 317.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.135 129.9
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.136 259.9
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.144 133.4
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.146 239.5
Au (mp-81) <1 1 0> <1 1 0> 0.148 194.9
GaP (mp-2490) <1 0 0> <0 1 0> 0.149 90.9
TeO2 (mp-2125) <1 0 0> <0 1 1> 0.149 143.7
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.156 226.4
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.157 256.6
BN (mp-984) <1 1 1> <0 0 1> 0.163 241.5
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.172 181.1
Si (mp-149) <1 0 0> <0 1 0> 0.172 90.9
C (mp-48) <1 0 0> <0 1 1> 0.174 95.8
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.174 90.9
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.175 211.3
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.175 60.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
224 59 115 0 0 0
59 133 61 0 0 0
115 61 210 0 0 0
0 0 0 41 0 0
0 0 0 0 82 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
6.4 -1.4 -3.1 0 0 0
-1.4 9 -1.8 0 0 0
-3.1 -1.8 7 0 0 0
0 0 0 24.2 0 0
0 0 0 0 12.1 0
0 0 0 0 0 20.5
Shear Modulus GV
57 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
103 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
109 GPa
Elastic Anisotropy
0.51
Poisson's Ratio
0.29

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2GdCu3O7 (mp-19813) 0.0758 0.016 4
Ba2TmCu3O7 (mp-622108) 0.1411 0.033 4
Ba2LuCu3O7 (mp-20324) 0.1144 0.034 4
Ba2SmCu3O7 (mp-21451) 0.1114 0.013 4
Ba2HoCu3O7 (mp-6616) 0.0263 0.022 4
Ba4LiY2Cu5O14 (mp-757073) 0.3743 0.023 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: O Cu_pv Y_sv Ba_sv
Final Energy/Atom
-6.2118 eV
Corrected Energy
-85.6697 eV
-85.6697 eV = -80.7537 eV (uncorrected energy) - 4.9160 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 63488
  • 62465
  • 62466
  • 78598
  • 86958
  • 81175
  • 202770
  • 202771
  • 202772
  • 202773
  • 202774
  • 202775
  • 63487
  • 66600
  • 66601
  • 68394
  • 164530
  • 41646
  • 66609
  • 66610
  • 66611
  • 66615
  • 66616
  • 66617
  • 66618
  • 56507
  • 66620
  • 66621
  • 66622
  • 66623
  • 77745
  • 65224
  • 62928
  • 66619
  • 63335
  • 63485
  • 77737
  • 63483
  • 63484
  • 66602
  • 63486
  • 71423

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)