material

ZrCd3

ID:

mp-11313

DOI:

10.17188/1187733


Tags: Cadmium zirconium (3/1)

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
-0.107 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
8.17 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 ↑ ↓

  • 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]
PbS (mp-21276) <1 1 0> <1 1 0> 0.000 305.6
Cu (mp-30) <1 1 0> <1 1 0> 0.001 55.6
Ni (mp-23) <1 0 0> <1 0 0> 0.003 98.2
LaF3 (mp-905) <0 0 1> <1 1 1> 0.004 136.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.005 176.8
Au (mp-81) <1 0 0> <1 0 0> 0.007 157.1
InP (mp-20351) <1 0 0> <1 0 0> 0.007 176.8
AlN (mp-661) <0 0 1> <1 1 1> 0.007 34.0
Au (mp-81) <1 1 0> <1 1 0> 0.008 222.2
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.008 157.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.011 176.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.011 137.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.012 250.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.013 39.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.014 55.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.018 250.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.018 176.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.020 255.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.020 250.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.022 255.4
WS2 (mp-224) <1 1 1> <1 1 1> 0.022 238.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.024 136.1
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.024 102.1
BN (mp-984) <1 0 0> <1 1 0> 0.030 250.0
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.034 373.2
Bi2Te3 (mp-34202) <1 0 0> <1 0 0> 0.035 137.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.037 305.6
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.039 222.2
Ag (mp-124) <1 0 0> <1 0 0> 0.041 157.1
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.042 314.3
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.044 277.8
Ag (mp-124) <1 1 0> <1 1 0> 0.046 222.2
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.047 170.1
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.055 222.2
C (mp-66) <1 1 1> <1 1 0> 0.058 111.1
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.058 170.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.060 255.4
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.061 111.1
GaTe (mp-542812) <1 0 0> <1 1 1> 0.064 136.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.068 250.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.074 250.0
Te2W (mp-22693) <1 0 0> <1 1 0> 0.075 194.5
Te2W (mp-22693) <0 0 1> <1 1 0> 0.083 111.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.088 250.0
ZnO (mp-2133) <1 1 1> <1 1 0> 0.089 222.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.094 39.3
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.102 166.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.103 157.1
PbSe (mp-2201) <1 1 0> <1 1 0> 0.105 55.6
BN (mp-984) <1 1 1> <1 0 0> 0.115 137.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
92 70 70 0 0 0
70 92 70 0 0 0
70 70 92 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
31.5 -13.6 -13.6 0 0 0
-13.6 31.5 -13.6 0 0 0
-13.6 -13.6 31.5 0 0 0
0 0 0 19.7 0 0
0 0 0 0 19.7 0
0 0 0 0 0 19.7
Shear Modulus GV
35 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
77 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
3.35
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Cd
Final Energy/Atom
-2.9296 eV
Corrected Energy
-11.7185 eV
-11.7185 eV = -11.7185 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102093

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)