material

ReC5BrO5

ID:

mp-620054

DOI:

10.17188/1278013


Tags: High pressure experimental phase Bromopentacarbonylrhenium Bromopentacarbonylrhenium(I)

Material Details

Final Magnetic Moment
-0.001 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
-1.021 eV

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

Energy Above Hull / Atom
0.143 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
3.04 g/cm3

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

Decomposes To
CO2 + Br + ReO3 + C
Band Gap
2.391 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.001 72.9
GaSb (mp-1156) <1 1 0> <0 0 1> 0.002 218.7
CdSe (mp-2691) <1 1 0> <0 0 1> 0.002 218.7
PbSe (mp-2201) <1 1 0> <0 0 1> 0.002 218.7
C (mp-48) <0 0 1> <0 1 0> 0.003 226.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.003 218.7
C (mp-48) <1 0 0> <0 0 1> 0.003 291.7
GaTe (mp-542812) <1 0 1> <0 0 1> 0.004 291.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.004 218.7
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.006 218.7
C (mp-48) <1 0 1> <0 1 0> 0.006 301.4
LiF (mp-1138) <1 0 0> <0 1 0> 0.006 150.7
ZnO (mp-2133) <1 1 1> <0 0 1> 0.006 218.7
InAs (mp-20305) <1 1 0> <0 0 1> 0.006 218.7
GaP (mp-2490) <1 0 0> <0 1 0> 0.006 150.7
TeO2 (mp-2125) <0 1 0> <0 1 1> 0.007 209.7
AlN (mp-661) <1 0 0> <0 0 1> 0.007 218.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.007 291.7
Si (mp-149) <1 0 0> <0 1 0> 0.007 150.7
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.008 150.7
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.008 150.7
Mg (mp-153) <1 1 1> <0 1 0> 0.008 150.7
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.009 301.4
InAs (mp-20305) <1 0 0> <0 1 0> 0.011 75.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.011 291.7
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.012 75.4
SiC (mp-8062) <1 0 0> <0 1 0> 0.014 75.4
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.014 218.7
BN (mp-984) <1 0 1> <0 1 0> 0.016 301.4
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.017 226.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.019 162.0
BN (mp-984) <0 0 1> <0 1 0> 0.021 301.4
GaN (mp-804) <1 1 1> <0 1 0> 0.021 150.7
Ni (mp-23) <1 1 0> <0 1 1> 0.021 104.9
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.021 218.7
CdSe (mp-2691) <1 0 0> <0 1 0> 0.021 75.4
LiF (mp-1138) <1 1 0> <1 0 0> 0.021 143.4
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.023 75.4
Al (mp-134) <1 1 0> <0 1 1> 0.023 209.7
CdS (mp-672) <1 0 1> <0 0 1> 0.024 291.7
GaSb (mp-1156) <1 0 0> <0 1 0> 0.024 75.4
BN (mp-984) <1 0 0> <0 0 1> 0.025 291.7
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.025 226.1
InP (mp-20351) <1 0 0> <1 0 0> 0.026 143.4
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.026 209.7
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.026 291.7
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.027 291.7
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.027 150.7
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.027 291.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.027 143.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
9 1 1 0 0 0
1 8 1 0 0 0
1 1 8 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
108.6 -6.1 -16.6 0 0 0
-6.1 129.9 -16 0 0 0
-16.6 -16 123.4 0 0 0
0 0 0 515.5 0 0
0 0 0 0 406.7 0
0 0 0 0 0 403.9
Shear Modulus GV
3 GPa
Bulk Modulus KV
4 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
0.38
Poisson's Ratio
0.19

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Tc(CO)5 (mp-680571) 0.6328 0.213 3
AsKrF7 (mp-30010) 0.7236 0.000 3
AsXeF7 (mp-27750) 0.7373 0.000 3
WOF4 (mp-765135) 0.7044 0.000 3
Re(CO)5 (mp-540820) 0.6726 0.233 3
MnC5BrO5 (mp-631350) 0.2448 0.510 4
MnC5ClO5 (mp-623924) 0.1872 0.522 4
ReC5IO5 (mp-616468) 0.3961 0.175 4
ReC5ClO5 (mp-648163) 0.2309 0.178 4
Re2Pt(CO)12 (mp-614325) 0.4946 0.243 4
FePbC5N6O (mp-640765) 0.7098 0.519 5
Mn2SnC10(BrO5)2 (mp-637929) 0.6940 0.534 5
Mn2SnC10(ClO5)2 (mp-637617) 0.7150 0.533 5
GeW2C10(BrO5)2 (mp-704542) 0.4993 0.488 5
Mn2SnC10BrO10 (mp-705194) 0.7160 0.580 5
K3HRhC5N5O (mp-697108) 0.6858 0.102 6
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: Re_pv C Br O
Final Energy/Atom
-7.8009 eV
Corrected Energy
-388.4891 eV
-388.4891 eV = -374.4433 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1039
  • 66697
Submitted by
User remarks:
  • High pressure experimental phase
  • Bromopentacarbonylrhenium

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)