material

K2CuBr3
ID:

mp-571440
DOI:

10.17188/1276261

Tags: High pressure experimental phase Dipotassium copper(I) 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
-1.267 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
3.39 g/cm3

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

Decomposes To
Stable
Band Gap
1.901 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
Pnma [62]
Hall
-P 2ac 2n
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]
BN (mp-984) <0 0 1> <0 1 0> 0.001 175.1
InAs (mp-20305) <1 1 0> <0 1 1> 0.002 161.6
BN (mp-984) <1 1 0> <0 0 1> 0.002 167.6
ZnTe (mp-2176) <1 1 0> <0 1 1> 0.003 161.6
TePb (mp-19717) <1 1 0> <0 1 1> 0.007 242.4
C (mp-66) <1 1 0> <0 1 1> 0.007 161.6
SiC (mp-8062) <1 1 0> <0 1 1> 0.009 80.8
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.010 335.3
WS2 (mp-224) <1 0 0> <1 0 1> 0.017 180.4
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.019 279.4
GaN (mp-804) <1 0 1> <1 0 0> 0.030 171.5
CdSe (mp-2691) <1 1 0> <0 1 1> 0.031 161.6
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.034 233.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.036 279.4
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.040 291.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.040 223.5
GaSb (mp-1156) <1 1 0> <0 1 1> 0.041 161.6
Mg (mp-153) <0 0 1> <0 0 1> 0.042 279.4
Au (mp-81) <1 0 0> <0 1 0> 0.043 175.1
C (mp-66) <1 1 1> <0 0 1> 0.043 111.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.046 111.8
CdTe (mp-406) <1 0 0> <0 1 0> 0.047 175.1
Mg (mp-153) <1 0 1> <1 0 0> 0.048 171.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.049 335.3
InSb (mp-20012) <1 0 0> <0 1 0> 0.050 175.1
CdS (mp-672) <0 0 1> <0 0 1> 0.052 279.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.053 335.3
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.054 175.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.054 167.6
PbSe (mp-2201) <1 1 0> <0 1 1> 0.055 161.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.055 279.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.056 279.4
Ag (mp-124) <1 0 0> <0 1 0> 0.056 175.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.059 279.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.059 279.4
C (mp-66) <1 0 0> <0 0 1> 0.064 167.6
LaAlO3 (mp-2920) <1 1 0> <0 1 1> 0.065 242.4
Ge (mp-32) <1 0 0> <0 0 1> 0.066 167.6
SiC (mp-11714) <1 0 1> <0 0 1> 0.068 223.5
Cu (mp-30) <1 1 1> <0 0 1> 0.071 111.8
Cu (mp-30) <1 0 0> <0 0 1> 0.072 167.6
Ni (mp-23) <1 0 0> <0 1 0> 0.077 291.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.083 167.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.083 279.4
InP (mp-20351) <1 0 0> <0 1 0> 0.084 175.1
Ni (mp-23) <1 1 1> <0 1 0> 0.088 233.5
BN (mp-984) <1 0 1> <0 0 1> 0.091 335.3
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.092 116.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.097 167.6
SiO2 (mp-6930) <1 1 1> <0 1 1> 0.104 161.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
24 8 5 0 0 0
8 24 11 0 0 0
5 11 30 0 0 0
0 0 0 6 0 0
0 0 0 0 7 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
45.9 -13.6 -1.9 0 0 0
-13.6 54.7 -18.3 0 0 0
-1.9 -18.3 40.2 0 0 0
0 0 0 160.9 0 0
0 0 0 0 141.3 0
0 0 0 0 0 124
Shear Modulus GV
8 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaLaCuS3 (mp-18079) 0.4805 0.000 4
BaLaCuTe3 (mp-17063) 0.7420 0.000 4
SrPrCuSe3 (mp-17660) 0.7165 0.000 4
Sr3Li4La5O12 (mp-756936) 0.5824 0.035 4
Cs2AgI3 (mp-540881) 0.0658 0.000 3
K2CuCl3 (mp-569952) 0.1214 0.000 3
Ba2ZnS3 (mp-5587) 0.1480 0.000 3
Cs2AgBr3 (mp-640052) 0.1638 0.000 3
Rb2CuBr3 (mp-569531) 0.2032 0.005 3
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: K_sv Cu_pv Br
Final Energy/Atom
-3.1332 eV
Corrected Energy
-75.1964 eV
-75.1964 eV = -75.1964 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 150293
Submitted by
User remarks:
  • High pressure experimental phase
  • Dipotassium copper(I) 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)