material

CuBr2

ID:

mp-23219

DOI:

10.17188/1199337


Tags: High pressure experimental phase Copper bromide Copper(I) bromide

Material Details

Final Magnetic Moment
0.011 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
-0.312 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
4.46 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
SiC (mp-11714) <1 0 1> <0 0 1> 0.001 161.2
Te2W (mp-22693) <0 0 1> <1 0 1> 0.001 44.3
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.003 133.0
Mg (mp-153) <1 0 0> <1 0 1> 0.004 133.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.004 221.9
LiF (mp-1138) <1 0 0> <1 1 0> 0.004 268.2
CdWO4 (mp-19387) <1 1 1> <1 1 1> 0.005 260.3
Al (mp-134) <1 1 0> <1 0 -1> 0.005 210.7
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.005 218.8
Ga2O3 (mp-886) <1 1 -1> <1 1 0> 0.005 160.9
TiO2 (mp-390) <0 0 1> <1 1 1> 0.006 130.2
MoSe2 (mp-1634) <0 0 1> <1 1 -1> 0.006 217.8
BN (mp-984) <0 0 1> <1 0 -1> 0.006 131.7
WSe2 (mp-1821) <0 0 1> <1 1 -1> 0.007 217.8
TiO2 (mp-390) <1 0 1> <1 0 -1> 0.007 79.0
KTaO3 (mp-3614) <1 1 0> <1 0 -1> 0.007 210.7
YAlO3 (mp-3792) <0 1 0> <1 0 -1> 0.008 79.0
Ge (mp-32) <1 0 0> <1 1 0> 0.008 268.2
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.009 214.9
ZnO (mp-2133) <0 0 1> <1 1 -1> 0.010 217.8
Ni (mp-23) <1 0 0> <1 0 0> 0.011 24.7
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.011 107.3
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.011 333.5
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.011 218.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.012 123.3
Mg (mp-153) <1 1 0> <1 0 -1> 0.012 237.1
BN (mp-984) <1 1 0> <1 0 -1> 0.012 131.7
Ni (mp-23) <1 1 0> <1 0 -1> 0.012 52.7
CdS (mp-672) <1 0 1> <0 0 1> 0.012 161.2
KCl (mp-23193) <1 1 0> <0 1 0> 0.012 285.9
SiO2 (mp-6930) <1 0 1> <1 0 -1> 0.013 105.4
GaAs (mp-2534) <1 0 0> <1 1 0> 0.013 268.2
GaN (mp-804) <1 0 0> <1 0 1> 0.014 133.0
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.014 160.9
Te2W (mp-22693) <0 1 0> <1 0 -1> 0.014 52.7
MgAl2O4 (mp-3536) <1 1 0> <1 0 -1> 0.014 289.8
AlN (mp-661) <0 0 1> <1 0 1> 0.014 221.7
GaN (mp-804) <1 1 1> <1 1 -1> 0.015 217.8
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.015 218.8
WS2 (mp-224) <0 0 1> <0 1 1> 0.015 218.8
Mg (mp-153) <0 0 1> <0 1 1> 0.015 218.8
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.016 95.3
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.017 134.3
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.017 260.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.017 197.3
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.018 268.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.018 197.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.018 123.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.021 123.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.022 221.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 1 -2 0 -0 0
1 71 11 0 0 0
-2 11 12 0 -1 0
0 0 0 2 0 -1
-0 0 -1 0 2 0
0 0 0 -1 0 3
Compliance Tensor Sij (10-12Pa-1)
387.3 -23.6 104.7 0 133.1 0
-23.6 18.2 -23.1 0 -19.7 0
104.7 -23.1 131.1 0 104.9 0
0 0 0 446.1 0 105.2
133.1 -19.7 104.9 0 718.1 0
0 0 0 105.2 0 372.3
Shear Modulus GV
6 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
15.84
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TeBr2 (mp-863764) 0.7287 0.000 2
SeBr2 (mp-861891) 0.7444 0.091 2
SeI2 (mp-861871) 0.7365 0.065 2
PdI2 (mp-569017) 0.7269 0.016 2
CuCl2 (mp-30999) 0.3463 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 Br
Final Energy/Atom
-2.7644 eV
Corrected Energy
-8.2931 eV
-8.2931 eV = -8.2931 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 22079
  • 409450
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper 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)