material

CuBr

ID:

mp-32880

DOI:

10.17188/1206427


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
-0.250 eV

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

Energy Above Hull / Atom
0.005 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
5.13 g/cm3

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

Decomposes To
CuBr
Band Gap
0.448 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
I4m2 [119]
Hall
I 4 2
Point Group
42m
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]
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.001 158.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.001 158.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.003 128.2
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.004 167.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.005 32.0
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.005 301.9
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.006 96.1
Mg (mp-153) <0 0 1> <1 0 0> 0.006 158.6
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.006 96.1
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.006 96.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.007 335.4
WS2 (mp-224) <1 1 1> <1 0 0> 0.007 158.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.007 256.3
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.008 67.1
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.009 268.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.012 16.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.013 352.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.015 128.2
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.015 167.7
Ni (mp-23) <1 1 0> <1 1 0> 0.016 192.2
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.017 218.0
C (mp-66) <1 1 1> <0 0 1> 0.017 352.2
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.021 281.9
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.022 301.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.023 192.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.025 90.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.026 128.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.029 128.2
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.030 32.0
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.030 167.7
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.031 158.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.032 352.2
Ge (mp-32) <1 0 0> <0 0 1> 0.035 33.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.039 45.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.044 90.6
Si (mp-149) <1 1 0> <1 1 0> 0.046 128.2
Si (mp-149) <1 0 0> <1 0 0> 0.047 90.6
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.049 234.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.050 128.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.050 90.6
Te2W (mp-22693) <0 1 1> <1 1 0> 0.051 288.4
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.052 144.7
CdS (mp-672) <1 0 1> <1 0 1> 0.052 197.3
WS2 (mp-224) <1 1 0> <1 0 0> 0.052 158.6
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.053 197.3
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.055 218.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.059 150.9
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.062 68.0
SiC (mp-11714) <1 0 0> <0 0 1> 0.065 251.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.070 150.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
58 43 44 0 0 0
43 59 43 0 0 0
44 43 58 0 0 0
0 0 0 18 0 0
0 0 0 0 26 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
48.2 -18.2 -23.1 0 0 0
-18.2 43.3 -18.2 0 0 0
-23.1 -18.2 48.2 0 0 0
0 0 0 55.2 0 0
0 0 0 0 38.5 0
0 0 0 0 0 55.2
Shear Modulus GV
15 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
1.41
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Br Cu_pv
Final Energy/Atom
-3.1136 eV
Corrected Energy
-6.2273 eV
-6.2273 eV = -6.2273 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)