material

Sr2Cu(BrO)2

ID:

mp-546898

DOI:

10.17188/1267259

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

Tags: Copper distrontium dibromide dioxide 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
-2.146 eV

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

Energy Above Hull / Atom
0.000 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
4.74 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
I4/mmm [139]
Hall
-I 4 2
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <0 0 1> <0 0 1> 223.3
AlN (mp-661) <1 0 1> <0 0 1> 191.4
GaN (mp-804) <0 0 1> <0 0 1> 79.8
GaN (mp-804) <1 1 0> <0 0 1> 319.0
GaN (mp-804) <1 1 1> <0 0 1> 239.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 287.1
AlN (mp-661) <1 0 0> <0 0 1> 319.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 335.0
KCl (mp-23193) <1 0 0> <0 0 1> 79.8
AlN (mp-661) <1 1 0> <1 0 0> 302.5
AlN (mp-661) <1 1 1> <1 0 0> 226.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 143.6
GaAs (mp-2534) <1 0 0> <0 0 1> 31.9
GaAs (mp-2534) <1 1 0> <0 0 1> 223.3
GaAs (mp-2534) <1 1 1> <0 0 1> 287.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 213.9
DyScO3 (mp-31120) <1 0 1> <1 1 0> 106.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 79.8
GaN (mp-804) <1 0 0> <0 0 1> 175.5
ZnSe (mp-1190) <1 1 0> <0 0 1> 223.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 111.7
SiO2 (mp-6930) <1 0 0> <0 0 1> 255.2
SiO2 (mp-6930) <1 1 0> <0 0 1> 350.9
CdS (mp-672) <0 0 1> <0 0 1> 319.0
CdS (mp-672) <1 0 0> <0 0 1> 255.2
CdS (mp-672) <1 0 1> <1 0 0> 302.5
Te2W (mp-22693) <0 0 1> <0 0 1> 239.3
Te2W (mp-22693) <0 1 1> <0 0 1> 239.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 127.6
DyScO3 (mp-31120) <1 0 0> <0 0 1> 223.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 63.8
InAs (mp-20305) <1 0 0> <0 0 1> 79.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 31.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 287.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 16.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 143.6
CdS (mp-672) <1 1 1> <0 0 1> 207.4
LiF (mp-1138) <1 0 0> <0 0 1> 16.0
LiF (mp-1138) <1 1 0> <0 0 1> 159.5
LiF (mp-1138) <1 1 1> <0 0 1> 143.6
Ag (mp-124) <1 1 0> <0 0 1> 271.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 207.4
GaSe (mp-1943) <0 0 1> <0 0 1> 255.2
TePb (mp-19717) <1 0 0> <0 0 1> 207.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 207.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 287.1
BN (mp-984) <0 0 1> <0 0 1> 127.6
Ag (mp-124) <1 0 0> <0 0 1> 143.6
Ag (mp-124) <1 1 1> <0 0 1> 239.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 226.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
114 56 17 0 0 0
56 114 17 0 0 0
17 17 6 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
15.1 -1.8 -38 0 0 0
-1.8 15.1 -38 0 0 0
-38 -38 390.3 0 0 0
0 0 0 54.8 0 0
0 0 0 0 54.8 0
0 0 0 0 0 21
Shear Modulus GV
27 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
27.23
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2Cu(BrO)2 (mp-545481) 0.2411 0.000 4
Sr2Cu(IO)2 (mp-549487) 0.4321 0.000 4
Sr2Co(BrO)2 (mp-557156) 0.4386 0.093 4
Sr2Co(BrO)2 (mp-24866) 0.4621 0.000 4
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: Sr_sv Cu_pv Br O
Final Energy/Atom
-4.8880 eV
Corrected Energy
-35.6203 eV
-35.6203 eV = -34.2157 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1178
Submitted by
User remarks:
  • Copper distrontium dibromide dioxide
  • High pressure experimental phase

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)