material

NaCdO2

ID:

mp-754567

DOI:

10.17188/1289476


Material Details

Final Magnetic Moment
1.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-1.327 eV

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

Energy Above Hull / Atom
0.021 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
5.16 g/cm3

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

Decomposes To
CdO + Na2O2
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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.000 68.3
C (mp-48) <0 0 1> <0 0 1> 0.003 68.3
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.003 273.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.004 68.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.005 68.3
Si (mp-149) <1 1 1> <0 0 1> 0.011 156.2
Ni (mp-23) <1 1 0> <1 1 0> 0.013 192.5
Cu (mp-30) <1 1 1> <0 0 1> 0.013 68.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.013 156.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.014 302.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.014 96.2
GaN (mp-804) <0 0 1> <0 0 1> 0.014 117.2
InP (mp-20351) <1 1 1> <0 0 1> 0.015 185.5
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.016 126.9
C (mp-66) <1 0 0> <0 0 1> 0.020 205.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.020 302.7
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.024 244.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.027 117.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.028 156.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.029 263.6
CdS (mp-672) <0 0 1> <0 0 1> 0.030 185.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.033 277.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.035 185.5
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.037 87.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.038 185.5
Te2W (mp-22693) <0 1 1> <1 1 0> 0.039 288.7
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.042 263.6
C (mp-48) <1 1 0> <0 0 1> 0.046 234.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.049 126.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.057 156.2
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.061 78.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.063 111.1
GaSb (mp-1156) <1 1 0> <0 0 1> 0.066 273.4
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.066 185.5
CdSe (mp-2691) <1 1 0> <0 0 1> 0.066 273.4
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.068 117.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.068 302.7
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.070 156.2
PbSe (mp-2201) <1 1 0> <0 0 1> 0.070 273.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.072 341.7
C (mp-48) <1 1 1> <1 0 0> 0.072 166.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.074 222.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.078 29.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.084 222.3
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.086 126.9
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.088 341.7
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.090 214.8
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.093 263.6
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.094 244.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.095 96.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
131 57 44 -3 0 0
57 131 44 3 0 0
44 44 99 -0 0 0
-3 3 -0 23 0 0
0 0 0 0 23 -3
0 0 0 0 -3 37
Compliance Tensor Sij (10-12Pa-1)
10.2 -3.5 -3 2.1 0 0
-3.5 10.2 -3 -2.1 0 0
-3 -3 12.9 0 0 0
2.1 -2.1 0 44.8 0 0
0 0 0 0 44.8 4.2
0 0 0 0 4.2 27.4
Shear Modulus GV
31 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
71 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Na_pv Cd O
Final Energy/Atom
-4.0001 eV
Corrected Energy
-17.4049 eV
-17.4049 eV = -16.0003 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)