material

BaCu

ID:

mp-30428

DOI:

10.17188/1204837


Tags: High pressure experimental phase Barium copper (1/1)

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
Non-magnetic
Formation Energy / Atom
-0.063 eV

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

Energy Above Hull / Atom
0.000 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
4.68 g/cm3

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

Decomposes To
Stable
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.001 328.8
Si (mp-149) <1 0 0> <0 0 1> 0.001 328.8
Si (mp-149) <1 1 1> <0 0 1> 0.001 51.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.002 225.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.002 51.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.004 207.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.005 225.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.005 290.4
Au (mp-81) <1 1 1> <0 0 1> 0.007 121.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.009 121.1
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.017 138.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.018 276.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.025 17.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.026 69.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.026 125.8
AlN (mp-661) <1 0 0> <1 0 0> 0.027 217.8
Si (mp-149) <1 1 0> <1 1 0> 0.028 125.8
C (mp-48) <0 0 1> <0 0 1> 0.029 69.2
Ag (mp-124) <1 1 1> <0 0 1> 0.029 121.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.033 225.0
C (mp-48) <1 0 0> <0 0 1> 0.033 173.1
Cu (mp-30) <1 0 0> <0 0 1> 0.035 276.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.038 155.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.039 51.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.041 259.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.042 155.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.043 290.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.044 69.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.048 276.9
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.048 298.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.057 145.2
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.059 276.9
GaP (mp-2490) <1 0 0> <0 0 1> 0.062 328.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.063 225.0
Cu (mp-30) <1 1 0> <0 0 1> 0.064 276.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.066 225.0
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.067 251.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.068 51.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.071 225.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.076 125.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.076 259.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.078 225.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.079 251.5
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.082 276.9
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.084 276.9
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.086 259.6
PbSe (mp-2201) <1 1 0> <0 0 1> 0.089 276.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.091 328.8
AlN (mp-661) <1 1 1> <0 0 1> 0.092 225.0
KCl (mp-23193) <1 1 0> <1 0 0> 0.095 290.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
41 13 9 0 -0 0
13 41 9 0 0 0
9 9 26 0 -0 0
-0 -0 0 4 0 0
-0 -0 -0 0 4 -0
0 0 0 -0 0 14
Compliance Tensor Sij (10-12Pa-1)
28.4 -7.6 -7.1 0 0 0
-7.6 28.4 -7.1 0 0 0
-7.1 -7.1 42.7 0 0 0
0 0 0 274.5 0 0
0 0 0 0 274.5 0
0 0 0 0 0 72
Shear Modulus GV
9 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
18 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
2.40
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaGeI (mp-568574) 0.7482 0.000 3
LaHBr2 (mp-696944) 0.1553 0.000 3
La2Al2I (mp-29986) 0.7445 0.000 3
YCo (mp-865373) 0.2425 0.000 2
SrCu (mp-1025402) 0.1957 0.000 2
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: Cu_pv Ba_sv
Final Energy/Atom
-3.0752 eV
Corrected Energy
-24.6017 eV
-24.6017 eV = -24.6017 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58646
  • 615826
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium copper (1/1)

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)