material

CaCuBi

ID:

mp-22941

DOI:

10.17188/1199101


Tags: High pressure experimental phase Bismuth calcium copper (1/1/1) Copper calcium bismuth (1/1/1)

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
-0.457 eV

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

Energy Above Hull / Atom
0.048 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
6.79 g/cm3

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

Decomposes To
CaBi2 + Ca11Bi10 + Cu
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.000 137.6
WS2 (mp-224) <0 0 1> <1 1 0> 0.003 132.6
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.003 132.6
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.009 137.6
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.011 198.9
SiC (mp-7631) <1 0 1> <1 0 0> 0.014 191.4
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.018 132.6
Mg (mp-153) <0 0 1> <1 1 0> 0.020 132.6
GaTe (mp-542812) <1 0 0> <1 0 0> 0.029 267.9
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.030 132.6
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.038 331.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.040 221.1
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.043 132.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.052 129.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.054 344.5
ZnO (mp-2133) <1 0 0> <1 1 0> 0.055 265.2
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.055 137.6
InAs (mp-20305) <1 0 0> <1 0 1> 0.056 339.8
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.059 76.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.059 350.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.066 165.8
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.068 339.8
TeO2 (mp-2125) <1 1 0> <1 1 0> 0.068 198.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.071 92.1
BN (mp-984) <1 1 1> <1 0 0> 0.073 267.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.074 239.5
Mg (mp-153) <1 0 0> <1 0 0> 0.078 267.9
BN (mp-984) <1 1 0> <1 0 0> 0.080 267.9
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.081 132.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.086 132.6
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.088 191.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.092 73.7
InP (mp-20351) <1 1 0> <1 1 0> 0.095 198.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.101 73.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.102 267.9
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.103 191.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.106 191.4
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.106 339.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.106 73.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.111 92.1
Al (mp-134) <1 1 0> <0 0 1> 0.112 92.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.116 66.3
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.125 331.5
CdS (mp-672) <1 1 1> <0 0 1> 0.126 257.9
CdS (mp-672) <1 0 0> <1 0 0> 0.133 114.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.137 55.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.157 147.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.159 239.5
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.163 206.4
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.165 267.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CeAsPd (mp-8948) 0.0036 0.000 3
CaAsAu (mp-3927) 0.0069 0.000 3
DyCuSi (mp-5365) 0.0069 0.000 3
LaAsPd (mp-11212) 0.0101 0.000 3
GdPPd (mp-1077329) 0.0125 0.000 3
FeB2 (mp-569376) 0.0226 0.213 2
LaCu2 (mp-2051) 0.0907 0.000 2
BaAg2 (mp-1241) 0.0925 0.000 2
ScSi2 (mp-2841) 0.0462 0.185 2
ThNi2 (mp-220) 0.0543 0.003 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Cu_pv Bi
Final Energy/Atom
-3.7973 eV
Corrected Energy
-22.7836 eV
-22.7836 eV = -22.7836 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57018
  • 616538
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper calcium bismuth (1/1/1)

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)