material

CuBr

ID:

mp-23227

DOI:

10.17188/1199346


Tags: Copper(I) bromide - beta, HT Copper(I) bromide - gamma

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
-0.213 eV

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

Energy Above Hull / Atom
0.041 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
4.87 g/cm3

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

Decomposes To
CuBr
Band Gap
0.430 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

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]
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.000 248.8
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.002 82.1
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.003 124.4
Ni (mp-23) <1 1 1> <0 0 1> 0.004 192.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.004 236.7
ZnO (mp-2133) <1 1 0> <1 0 0> 0.005 273.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.005 177.5
AlN (mp-661) <0 0 1> <0 0 1> 0.005 59.2
GaSe (mp-1943) <1 1 1> <1 1 0> 0.005 236.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.006 218.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.006 281.0
BN (mp-984) <0 0 1> <0 0 1> 0.006 103.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.009 192.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.009 218.9
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.013 221.9
Au (mp-81) <1 1 1> <1 0 0> 0.013 273.6
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.014 279.9
GaTe (mp-542812) <0 0 1> <1 0 0> 0.015 300.9
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.016 273.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.025 136.8
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.030 217.7
Al2O3 (mp-1143) <1 0 1> <1 1 1> 0.030 198.6
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.031 300.9
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.032 342.1
Ag (mp-124) <1 1 1> <1 0 0> 0.032 273.6
WS2 (mp-224) <1 1 0> <0 0 1> 0.033 236.7
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.033 109.4
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.033 189.5
KP(HO2)2 (mp-23959) <1 1 1> <1 0 1> 0.034 155.5
GaTe (mp-542812) <1 0 0> <1 0 0> 0.038 136.8
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.039 217.7
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.042 248.8
LaF3 (mp-905) <1 0 0> <1 0 1> 0.042 217.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.042 281.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.045 328.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.046 164.1
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.047 221.9
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.050 221.9
GaSe (mp-1943) <1 1 0> <1 1 0> 0.052 236.9
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.052 109.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.055 218.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.056 136.8
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.058 155.5
C (mp-48) <1 0 0> <1 0 0> 0.059 191.5
Cu (mp-30) <1 1 0> <0 0 1> 0.060 74.0
C (mp-48) <0 0 1> <0 0 1> 0.062 133.1
Au (mp-81) <1 1 0> <1 0 1> 0.063 124.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.064 118.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.065 191.5
C (mp-48) <1 0 1> <1 0 0> 0.068 218.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
100 63 13 0 0 0
63 100 13 0 0 0
13 13 15 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
17.2 -10 -6.3 0 0 0
-10 17.2 -6.3 0 0 0
-6.3 -6.3 77.3 0 0 0
0 0 0 254.1 0 0
0 0 0 0 254.1 0
0 0 0 0 0 54.3
Shear Modulus GV
14 GPa
Bulk Modulus KV
44 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
6.98
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Br
Final Energy/Atom
-3.0768 eV
Corrected Energy
-12.3071 eV
-12.3071 eV = -12.3071 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30091
  • 30092

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)