material

Ba2Cd

ID:

mp-8093

DOI:

10.17188/1307924


Tags: High pressure experimental phase Barium cadmium (2/1)

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
-0.233 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
4.50 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.003 149.0
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.003 279.4
Si (mp-149) <1 0 0> <0 0 1> 0.003 149.0
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.010 223.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.014 149.0
Ni (mp-23) <1 1 1> <0 0 1> 0.016 149.0
Ni (mp-23) <1 1 0> <0 0 1> 0.016 260.8
C (mp-66) <1 0 0> <0 0 1> 0.023 167.6
Ge (mp-32) <1 0 0> <0 0 1> 0.025 167.6
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.026 264.5
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.028 260.8
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.031 335.3
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.031 264.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.034 242.1
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.036 264.5
ZnO (mp-2133) <1 1 0> <1 0 1> 0.042 274.8
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.045 353.9
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.048 93.5
TiO2 (mp-390) <1 0 1> <0 0 1> 0.049 316.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.051 316.7
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.053 353.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.053 167.6
BN (mp-984) <1 1 0> <1 0 0> 0.053 66.1
Cu (mp-30) <1 0 0> <0 0 1> 0.056 167.6
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.059 353.9
Al (mp-134) <1 0 0> <0 0 1> 0.060 149.0
GaN (mp-804) <1 0 0> <0 0 1> 0.065 186.3
Mg (mp-153) <1 1 1> <0 0 1> 0.066 149.0
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.068 330.7
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.069 279.4
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.069 264.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.072 187.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.075 167.6
C (mp-48) <1 1 1> <1 0 1> 0.077 68.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.077 242.1
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.078 264.5
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.080 298.0
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.080 149.0
SiC (mp-7631) <1 0 0> <0 0 1> 0.081 93.1
AlN (mp-661) <1 1 1> <0 0 1> 0.082 316.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.083 149.0
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.089 198.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.097 149.0
MgO (mp-1265) <1 1 0> <0 0 1> 0.098 130.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.100 279.4
C (mp-48) <1 1 0> <1 0 0> 0.100 66.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.101 130.4
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.103 204.9
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.105 223.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.106 130.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
28 9 9 0 0 0
9 28 9 0 0 0
9 9 21 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
42.3 -8.9 -14 0 0 0
-8.9 42.3 -14 0 0 0
-14 -14 60.1 0 0 0
0 0 0 105.9 0 0
0 0 0 0 105.9 0
0 0 0 0 0 94.5
Shear Modulus GV
9 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaI2 (mp-23194) 0.2379 0.000 2
Ba2Hg (mp-8094) 0.0775 0.000 2
Ba2Zn (mp-1018178) 0.1167 0.000 2
BeAu2 (mp-12761) 0.3807 0.000 2
Sr2Mg (mp-1097933) 0.3021 0.007 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

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cd Ba_sv
Final Energy/Atom
-1.8214 eV
Corrected Energy
-5.4642 eV
-5.4642 eV = -5.4642 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 30083
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium cadmium (2/1)

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)