material

BaCu3O4

ID:

mp-3988

DOI:

10.17188/1207704


Tags: Barium tricopper oxide

Material Details

Final Magnetic Moment
0.723 μB

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

Magnetic Ordering
FiM
Formation Energy / Atom
-1.464 eV

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

Energy Above Hull / Atom
0.014 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
5.23 g/cm3

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

Decomposes To
Ba2(CuO2)3 + Ba(CuO)2 + CuO
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
Cmmm [65]
Hall
-C 2 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 65881 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
GaTe (mp-542812) <0 0 1> <1 1 0> 150.4
C (mp-48) <1 0 1> <1 0 0> 179.3
TiO2 (mp-390) <0 0 1> <0 0 1> 246.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 246.6
Au (mp-81) <1 1 0> <0 1 1> 196.8
SiC (mp-11714) <1 0 0> <1 1 0> 250.6
Ag (mp-124) <1 1 0> <0 1 1> 196.8
Ni (mp-23) <1 1 1> <1 1 1> 317.8
WS2 (mp-224) <1 1 0> <0 1 0> 156.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 61.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 308.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 246.6
C (mp-48) <0 0 1> <0 1 0> 224.2
WS2 (mp-224) <1 1 1> <0 1 0> 156.9
ZrO2 (mp-2858) <0 1 1> <0 1 0> 156.9
GaSe (mp-1943) <0 0 1> <0 1 0> 201.7
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 317.8
GdScO3 (mp-5690) <0 1 0> <0 1 0> 44.8
SiC (mp-11714) <0 0 1> <1 0 1> 304.9
SiC (mp-7631) <0 0 1> <1 0 1> 304.9
MoS2 (mp-1434) <0 0 1> <0 1 0> 156.9
WS2 (mp-224) <0 0 1> <0 1 0> 156.9
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 238.3
Mg (mp-153) <0 0 1> <0 1 0> 156.9
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 358.6
C (mp-66) <1 1 0> <0 1 1> 196.8
SiO2 (mp-6930) <1 0 0> <0 1 0> 112.1
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 112.1
Ag (mp-124) <1 0 0> <0 0 1> 308.2
ZrO2 (mp-2858) <1 0 1> <1 1 0> 300.7
CdS (mp-672) <1 0 0> <1 0 1> 228.7
TiO2 (mp-2657) <1 1 1> <0 1 0> 201.7
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 358.6
ZnO (mp-2133) <1 0 0> <0 1 0> 291.4
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 44.8
TeO2 (mp-2125) <0 1 1> <0 1 0> 224.2
InAs (mp-20305) <1 0 0> <1 1 0> 150.4
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 150.4
SiC (mp-7631) <1 0 1> <0 1 0> 291.4
ZnTe (mp-2176) <1 0 0> <1 1 0> 150.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 269.0
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 358.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 61.6
NdGaO3 (mp-3196) <1 0 0> <0 1 1> 131.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 317.8
TeO2 (mp-2125) <1 1 0> <1 1 0> 100.2
YAlO3 (mp-3792) <0 1 0> <0 1 0> 358.6
SiC (mp-8062) <1 0 0> <1 1 0> 150.4
MgF2 (mp-1249) <1 0 1> <0 1 1> 131.2
GaN (mp-804) <1 1 1> <0 0 1> 61.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
231 103 31 0 0 0
103 233 31 0 0 0
31 31 61 0 0 0
0 0 0 16 0 0
0 0 0 0 18 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
5.5 -2.2 -1.7 0 0 0
-2.2 5.5 -1.7 0 0 0
-1.7 -1.7 18.2 0 0 0
0 0 0 63.6 0 0
0 0 0 0 55.7 0
0 0 0 0 0 32.8
Shear Modulus GV
37 GPa
Bulk Modulus KV
95 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
55 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
75 GPa
Elastic Anisotropy
3.04
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaCu3O4 (mp-756095) 0.5985 0.060 3
Sr2Cu3(BrO2)2 (mp-23133) 0.7170 0.009 4
Ba2Cu3(ClO2)2 (mp-23085) 0.6272 0.000 4
Ba2Cu3(BrO2)2 (mp-23129) 0.7389 0.000 4
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: Ba_sv Cu_pv O
Final Energy/Atom
-5.3642 eV
Corrected Energy
-45.7228 eV
-45.7228 eV = -42.9136 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 83079
  • 87251
  • 65881
Submitted by
User remarks:
  • Barium tricopper oxide

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)