material

CuBr

ID:

mp-22917

DOI:

10.17188/1199082

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.
  2. High pressure experimental phase.

Tags: Copper(I) bromide - IV

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
Unknown
Formation Energy / Atom
-0.252 eV

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

Energy Above Hull / Atom
0.002 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
5.16 g/cm3

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

Decomposes To
CuBr
Band Gap
0.995 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.000 76.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.000 76.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.001 76.6
GaTe (mp-542812) <0 0 1> <1 1 0> 0.001 300.5
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.002 133.6
GaP (mp-2490) <1 1 0> <0 0 1> 0.002 214.4
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.003 309.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.003 199.1
WS2 (mp-224) <1 1 0> <1 1 0> 0.003 233.7
Ni (mp-23) <1 0 0> <0 0 1> 0.003 61.3
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.003 233.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.003 137.9
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.003 94.4
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.004 214.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.004 167.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.004 61.3
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.005 233.7
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.005 197.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.005 168.5
C (mp-66) <1 1 0> <1 0 1> 0.005 197.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.005 168.5
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.006 300.5
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.006 267.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.007 30.6
C (mp-48) <1 1 0> <1 0 1> 0.007 168.9
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.007 167.0
Mg (mp-153) <1 1 0> <1 1 1> 0.008 146.9
GaN (mp-804) <1 0 0> <0 0 1> 0.009 168.5
GaN (mp-804) <1 1 1> <1 1 0> 0.009 300.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.010 137.9
CdS (mp-672) <1 1 0> <1 0 1> 0.010 197.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.010 76.6
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.010 220.4
GaN (mp-804) <1 1 0> <1 1 1> 0.010 146.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.010 61.3
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.010 214.4
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.011 259.7
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.012 259.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.013 70.8
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.014 200.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.015 133.6
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.015 267.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.015 76.6
Mg (mp-153) <0 0 1> <0 0 1> 0.016 168.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.016 283.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.016 30.6
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.016 225.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.016 30.6
Mg (mp-153) <1 0 1> <1 1 0> 0.016 133.6
GaP (mp-2490) <1 1 1> <1 1 1> 0.016 257.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
43 -0 -1 0 0 0
-0 43 -1 0 0 0
-1 -1 4 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
23.4 0.3 5.1 0 0 0
0.3 23.4 5.1 0 0 0
5.1 5.1 279.1 0 0 0
0 0 0 367.7 0 0
0 0 0 0 367.7 0
0 0 0 0 0 345.6
Shear Modulus GV
8 GPa
Bulk Modulus KV
10 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
8.94
Poisson's Ratio
0.16

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.12 0.00 0.00
0.00 5.12 0.00
0.00 0.00 4.17
Dielectric Tensor εij (total)
14.90 -0.00 0.00
-0.00 14.96 0.00
0.00 0.00 4.85
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.80
Polycrystalline dielectric constant εpoly
(total)
11.57
Refractive Index n
2.19
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Br
Final Energy/Atom
-3.1160 eV
Corrected Energy
-12.4640 eV
-12.4640 eV = -12.4640 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 78276
  • 78277

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)