material

BeCuBr

ID:

mp-631505

DOI:

10.17188/1279194


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
0.748 eV

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

Energy Above Hull / Atom
1.306 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
4.65 g/cm3

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

Decomposes To
Be2Cu + BeBr2 + Cu
Band Gap
0.077 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
TeO2 (mp-2125) <0 0 1> <1 0 0> 289.4
TeO2 (mp-2125) <0 1 0> <1 1 0> 204.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 204.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 289.4
SiC (mp-7631) <0 0 1> <1 0 0> 289.4
SiC (mp-7631) <1 0 0> <1 0 0> 180.9
SiC (mp-7631) <1 0 1> <1 0 0> 180.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 72.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 102.3
MgO (mp-1265) <1 0 0> <1 0 0> 36.2
MgO (mp-1265) <1 1 0> <1 1 0> 51.2
MgO (mp-1265) <1 1 1> <1 0 0> 253.2
AlN (mp-661) <0 0 1> <1 0 0> 180.9
AlN (mp-661) <1 0 0> <1 0 0> 108.5
AlN (mp-661) <1 0 1> <1 1 0> 255.8
AlN (mp-661) <1 1 0> <1 1 0> 307.0
AlN (mp-661) <1 1 1> <1 1 0> 204.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 180.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 253.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 253.2
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 153.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 188.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 144.7
GaAs (mp-2534) <1 0 0> <1 0 0> 289.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 325.6
C (mp-66) <1 0 0> <1 0 0> 325.6
C (mp-66) <1 1 0> <1 1 0> 204.7
C (mp-66) <1 1 1> <1 0 0> 108.5
GdScO3 (mp-5690) <0 0 1> <1 0 0> 289.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 325.6
GaN (mp-804) <0 0 1> <1 1 1> 62.7
GaN (mp-804) <1 0 0> <1 0 0> 180.9
GaN (mp-804) <1 0 1> <1 0 0> 217.1
GaN (mp-804) <1 1 0> <1 1 0> 307.0
GaN (mp-804) <1 1 1> <1 1 0> 153.5
Mg (mp-153) <0 0 1> <1 0 0> 180.9
Mg (mp-153) <1 0 0> <1 0 0> 180.9
Mg (mp-153) <1 0 1> <1 0 0> 217.1
Mg (mp-153) <1 1 0> <1 1 0> 307.0
Mg (mp-153) <1 1 1> <1 0 0> 144.7
SiO2 (mp-6930) <0 0 1> <1 0 0> 108.5
SiO2 (mp-6930) <1 0 0> <1 1 1> 250.6
SiO2 (mp-6930) <1 0 1> <1 1 1> 313.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 144.7
SiO2 (mp-6930) <1 1 1> <1 0 0> 253.2
KCl (mp-23193) <1 0 0> <1 0 0> 325.6
LaF3 (mp-905) <0 0 1> <1 1 1> 188.0
LaF3 (mp-905) <1 0 0> <1 1 1> 313.3
PbS (mp-21276) <1 0 0> <1 0 0> 36.2
PbS (mp-21276) <1 1 0> <1 1 0> 51.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
70 50 50 0 0 0
50 70 50 0 0 0
50 50 70 0 0 0
0 0 0 -38 0 0
0 0 0 0 -38 0
0 0 0 0 0 -38
Compliance Tensor Sij (10-12Pa-1)
35.2 -14.7 -14.7 0 0 0
-14.7 35.2 -14.7 0 0 0
-14.7 -14.7 35.2 0 0 0
0 0 0 -26.4 0 0
0 0 0 0 -26.4 0
0 0 0 0 0 -26.4
Shear Modulus GV
-19 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
-7.26
Poisson's Ratio
0.41

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
UC2 (mp-1008642) 0.0000 0.647 2
Ti2Ge (mp-1008727) 0.0000 0.850 2
RuO2 (mp-1008785) 0.0000 0.193 2
Ca2Pb (mp-1009756) 0.0000 0.039 2
Ca2Si (mp-1009733) 0.0000 0.014 2
IrOsW (mp-631311) 0.0000 0.809 3
MnTcOs (mp-631280) 0.0000 0.693 3
CaTaTc (mp-631395) 0.0000 1.380 3
MnCoSe (mp-1008873) 0.0000 0.180 3
NbCrCo (mp-631299) 0.0000 0.931 3
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: Be_sv Cu_pv Br
Final Energy/Atom
-2.4089 eV
Corrected Energy
-7.2267 eV
-7.2267 eV = -7.2267 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)