material

Ba2NdCu3O7

ID:

mp-22719

DOI:

10.17188/1198922


Tags: High pressure experimental phase Neodymium dibarium tricopper heptaoxide Neodymium barium copper oxide (1/2/3/7)

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-2.168 eV

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

Energy Above Hull / Atom
0.015 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
6.53 g/cm3

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

Decomposes To
Ba2Nd(CuO2)3 + Ba2(CuO2)3 + Nd2O3
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

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%)

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 0> <1 1 0> 0.009 132.1
C (mp-66) <1 1 0> <1 1 0> 0.039 198.2
BN (mp-984) <1 0 1> <0 0 1> 0.040 200.4
Au (mp-81) <1 1 0> <1 1 0> 0.041 198.2
GaN (mp-804) <0 0 1> <1 1 0> 0.045 198.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.051 264.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.056 369.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.060 77.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.061 61.7
Ag (mp-124) <1 0 0> <0 0 1> 0.061 138.7
Ni (mp-23) <1 0 0> <0 0 1> 0.062 61.7
Au (mp-81) <1 0 0> <0 0 1> 0.066 138.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.067 77.1
LiGaO2 (mp-5854) <0 1 1> <0 1 1> 0.068 341.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.070 138.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.072 61.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.073 77.1
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.076 277.4
Ag (mp-124) <1 1 0> <1 1 0> 0.083 198.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.084 77.1
Cu (mp-30) <1 1 0> <0 0 1> 0.084 292.9
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.087 132.1
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.094 271.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.096 77.1
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.097 61.7
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.097 92.7
GaTe (mp-542812) <1 0 1> <0 0 1> 0.097 292.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.105 231.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.105 231.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.108 77.1
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.122 292.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.124 277.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.130 277.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.133 200.4
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.140 264.3
InP (mp-20351) <1 1 0> <1 1 0> 0.142 198.2
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.150 146.5
C (mp-48) <1 0 0> <0 1 1> 0.154 97.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.155 154.1
C (mp-48) <1 1 1> <0 0 1> 0.157 308.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.159 169.5
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.160 92.7
Si (mp-149) <1 1 1> <0 0 1> 0.160 154.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.164 323.7
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.170 195.3
ZnO (mp-2133) <1 0 1> <1 1 0> 0.174 198.2
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.183 132.1
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.186 271.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.187 132.1
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.192 246.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
210 60 105 0 0 0
60 144 63 0 0 0
105 63 197 0 0 0
0 0 0 42 0 0
0 0 0 0 75 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
6.8 -1.4 -3.1 0 0 0
-1.4 8.4 -1.9 0 0 0
-3.1 -1.9 7.4 0 0 0
0 0 0 23.7 0 0
0 0 0 0 13.3 0
0 0 0 0 0 19.7
Shear Modulus GV
55 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
105 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
109 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2EuCu3O7 (mp-622211) 0.1650 0.018 4
Ba2SmCu3O7 (mp-21451) 0.0703 0.016 4
Ba2LaCu3O7 (mp-622210) 0.1772 0.019 4
Ba2PrCu3O7 (mp-20936) 0.0538 0.016 4
Ba2GdCu3O7 (mp-19813) 0.1236 0.018 4
Ba4LiY2Cu5O14 (mp-757073) 0.4515 0.022 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
None
U Values
--
Pseudopotentials
VASP PAW: O Cu_pv Ba_sv Nd_3
Final Energy/Atom
-6.0557 eV
Corrected Energy
-83.6406 eV
-83.6406 eV = -78.7245 eV (uncorrected energy) - 4.9160 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 86960
  • 81169
Submitted by
User remarks:
  • High pressure experimental phase
  • Neodymium barium copper oxide (1/2/3/7)

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)