material

Ba2CuBrO2

ID:

mp-552934

DOI:

10.17188/1267588


Tags: High pressure experimental phase Dibarium copper(I) dioxide bromide

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
-2.284 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
4.63 g/cm3

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

Decomposes To
Stable
Band Gap
2.307 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KCl (mp-23193) <1 1 1> <0 0 1> 0.000 212.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 212.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.001 65.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 114.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 114.4
Mg (mp-153) <0 0 1> <0 0 1> 0.003 114.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.004 65.4
BN (mp-984) <0 0 1> <0 0 1> 0.004 16.3
C (mp-48) <0 0 1> <0 0 1> 0.005 147.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.007 196.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.011 212.5
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.012 261.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.020 196.2
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.023 261.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.023 245.2
BN (mp-984) <1 0 1> <0 0 1> 0.023 179.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.024 343.3
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.026 261.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.027 212.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.029 196.2
ZnO (mp-2133) <1 0 1> <0 0 1> 0.034 277.9
AlN (mp-661) <1 0 0> <0 0 1> 0.037 326.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.038 114.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.039 196.2
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.042 359.6
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.043 277.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.045 343.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.046 114.4
TiO2 (mp-390) <1 0 0> <0 0 1> 0.055 147.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.055 212.5
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.056 326.9
Ni (mp-23) <1 1 0> <0 0 1> 0.056 261.5
GaAs (mp-2534) <1 1 0> <0 0 1> 0.056 326.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.059 196.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.062 65.4
Al (mp-134) <1 1 1> <0 0 1> 0.063 114.4
TePb (mp-19717) <1 1 0> <0 0 1> 0.065 245.2
Ge (mp-32) <1 1 0> <0 0 1> 0.070 326.9
Ni (mp-23) <1 0 0> <0 0 1> 0.072 261.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.073 65.4
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.079 310.6
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.079 310.6
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.082 228.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.083 114.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.085 65.4
C (mp-66) <1 1 1> <0 0 1> 0.099 65.4
CdS (mp-672) <0 0 1> <0 0 1> 0.101 196.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.110 114.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.132 326.9
C (mp-48) <1 0 1> <0 0 1> 0.136 179.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
65 34 27 4 -0 -0
34 65 27 -4 0 -0
27 27 61 0 0 -0
4 -4 0 13 -0 0
-0 0 0 -0 13 4
-0 -0 -0 0 4 16
Compliance Tensor Sij (10-12Pa-1)
24 -10.7 -5.9 -11.4 0 0
-10.7 24 -5.9 11.4 0 0
-5.9 -5.9 21.8 0 0 0
-11.4 11.4 0 87.4 0 0
0 0 0 0 87.4 -22.9
0 0 0 0 -22.9 69.5
Shear Modulus GV
15 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Dy2Ge2O7 (mp-752407) 0.6803 0.015 3
Zn2As2O7 (mp-754262) 0.7327 0.027 3
Sr2CuClO2 (mp-561243) 0.2112 0.000 4
Sr2CuBrO2 (mp-552537) 0.1582 0.000 4
Ba2CuClO2 (mp-551456) 0.2218 0.000 4
Eu2BBrN2 (mp-1077381) 0.4733 0.000 4
Sr2BBrN2 (mp-1077553) 0.4519 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 Ba_sv O O Cu_pv Ba_sv Ba_sv O O Br
Final Energy/Atom
-5.2911 eV
Corrected Energy
-33.1513 eV
-33.1513 eV = -31.7467 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 67395
Submitted by
User remarks:
  • High pressure experimental phase
  • Dibarium copper(I) dioxide bromide

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)