material

CuBr

ID:

mp-22917

DOI:

10.17188/1199082

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase

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
-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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbMnP (mp-981536) 0.5649 0.010 3
ZrSiTe (mp-19917) 0.5538 0.000 3
CsMnP (mp-1077378) 0.5540 0.018 3
RbMnP (mp-21413) 0.5810 0.010 3
KMnP (mp-20422) 0.6105 0.000 3
SrCuSO (mvc-14991) 0.4033 0.466 4
NdCuTeO (mp-974307) 0.4766 0.021 4
CuBiTeO (mp-545369) 0.3886 0.019 4
FeBiAsO (mp-1022732) 0.4117 0.362 4
CeCuTeO (mp-1079385) 0.4551 0.016 4
CuSe (mp-580226) 0.1489 0.046 2
AgI (mp-567809) 0.1894 0.025 2
CoSe (mp-604908) 0.2294 0.008 2
NiSe (mp-571033) 0.1498 0.057 2
CuI (mp-22863) 0.1179 0.014 2
Nd5Fe5As5O4F (mp-698941) 0.6188 0.160 5
Ce8Fe8As8O7F (mp-705511) 0.6157 0.113 5
SrNd7Fe8(AsO)8 (mp-705458) 0.5857 0.162 5
Sm6Fe6As6O5F (mp-697821) 0.6306 0.169 5
SrNd5Fe6(AsO)6 (mp-694989) 0.6164 0.172 5
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
-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
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper(I) bromide - IV

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)