material

BaCd

ID:

mp-527

DOI:

10.17188/1263173


Tags: High pressure experimental phase Barium cadmium (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
-0.324 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
5.29 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
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]
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 146.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 73.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 51.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 207.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 311.4
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 348.0
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 348.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 238.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 126.9
SiC (mp-11714) <0 0 1> <1 0 0> 128.2
Ga2O3 (mp-886) <0 1 0> <1 1 1> 222.1
Ga2O3 (mp-886) <1 0 0> <1 1 1> 126.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 91.6
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 164.8
Ga2O3 (mp-886) <1 1 0> <1 1 1> 222.1
SiC (mp-11714) <1 0 0> <1 1 0> 181.3
SiC (mp-11714) <1 0 1> <1 0 0> 128.2
SiC (mp-11714) <1 1 1> <1 1 1> 222.1
WS2 (mp-224) <0 0 1> <1 1 0> 181.3
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 222.1
C (mp-48) <0 0 1> <1 0 0> 128.2
C (mp-48) <1 0 1> <1 0 0> 219.8
C (mp-48) <1 1 0> <1 0 0> 164.8
Si (mp-149) <1 0 0> <1 0 0> 146.5
Au (mp-81) <1 0 0> <1 0 0> 18.3
Au (mp-81) <1 1 0> <1 1 0> 25.9
Au (mp-81) <1 1 1> <1 1 1> 31.7
CdSe (mp-2691) <1 0 0> <1 0 0> 36.6
CdSe (mp-2691) <1 1 0> <1 1 0> 51.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 126.9
NaCl (mp-22862) <1 0 0> <1 0 0> 164.8
WS2 (mp-224) <1 0 1> <1 1 0> 181.3
WS2 (mp-224) <1 1 0> <1 0 0> 311.4
C (mp-48) <1 0 0> <1 1 0> 284.9
C (mp-48) <1 1 1> <1 0 0> 201.5
ZrO2 (mp-2858) <0 0 1> <1 1 1> 222.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 274.7
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 222.1
ZrO2 (mp-2858) <1 0 0> <1 1 1> 222.1
ZrO2 (mp-2858) <1 0 1> <1 0 0> 348.0
ZrO2 (mp-2858) <1 1 0> <1 1 1> 190.3
NaCl (mp-22862) <1 1 0> <1 1 0> 284.9
NaCl (mp-22862) <1 1 1> <1 1 1> 222.1
CaCO3 (mp-3953) <0 0 1> <1 0 0> 109.9
CaCO3 (mp-3953) <1 0 0> <1 1 0> 259.0
CaCO3 (mp-3953) <1 1 0> <1 0 0> 146.5
ZrO2 (mp-2858) <0 1 0> <1 1 0> 233.1
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 181.3
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 155.4
CaCO3 (mp-3953) <1 0 1> <1 1 0> 259.0
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.

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -1.743 39.138 1.118 5.922
pack_evans_james -1.743 39.139 0.124 3.310
vinet -1.743 39.116 1.136 5.060
tait -1.743 39.111 0.125 5.447
birch_euler -1.743 39.134 0.140 0.317
pourier_tarantola -1.744 39.109 0.021 2.361
birch_lagrange -1.746 39.125 0.080 6.034
murnaghan -1.742 39.177 0.121 3.181
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.060 3
YbPrPd2 (mp-981530) 0.0000 0.015 3
YTmAl2 (mp-980662) 0.0000 0.021 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.206 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.131 2
ScCu (mp-1169) 0.0000 0.000 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 1
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: Cd Ba_sv
Final Energy/Atom
-1.7441 eV
Corrected Energy
-3.4883 eV
-3.4883 eV = -3.4883 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58642
  • 615805
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium cadmium (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)