material

Ba2Cd

ID:

mp-8093

DOI:

10.17188/1307924


Tags: 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
Unknown
Formation Energy / Atom
-0.232 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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
159
U Values
--
Pseudopotentials
VASP PAW: Cd Ba_sv
Final Energy/Atom
-1.8213 eV
Corrected Energy
-5.4639 eV
-5.4639 eV = -5.4639 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30083

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)