material

Ba2CuC(NO)2

ID:

mp-1021669

DOI:

10.17188/1354944


Material Details

Final Magnetic Moment
-0.001 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
-1.484 eV

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

Energy Above Hull / Atom
0.131 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
5.07 g/cm3

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

Decomposes To
BaN6 + BaCO3 + BaCN2 + BaO + Cu
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
P4/mmm [123]
Hall
-P 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
C (mp-48) <0 0 1> <1 0 0> 169.8
C (mp-48) <1 0 0> <1 0 0> 135.9
C (mp-48) <1 0 1> <1 0 1> 224.3
C (mp-48) <1 1 0> <0 0 1> 265.6
C (mp-48) <1 1 1> <1 0 1> 299.1
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 261.7
LaAlO3 (mp-2920) <1 1 1> <1 0 1> 261.7
AlN (mp-661) <0 0 1> <1 0 1> 299.1
AlN (mp-661) <1 0 0> <1 0 1> 186.9
AlN (mp-661) <1 0 1> <0 0 1> 187.5
AlN (mp-661) <1 1 0> <1 1 0> 288.2
AlN (mp-661) <1 1 1> <1 0 0> 169.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 31.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 218.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 156.2
GaAs (mp-2534) <1 0 0> <0 0 1> 31.2
GaAs (mp-2534) <1 1 0> <1 0 0> 135.9
GaAs (mp-2534) <1 1 1> <1 0 0> 271.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 78.1
SiO2 (mp-6930) <0 0 1> <1 0 0> 169.8
SiO2 (mp-6930) <1 0 0> <1 1 0> 144.1
SiO2 (mp-6930) <1 0 1> <1 1 0> 240.2
SiO2 (mp-6930) <1 1 0> <1 1 0> 48.0
SiO2 (mp-6930) <1 1 1> <1 0 0> 101.9
KCl (mp-23193) <1 0 0> <0 0 1> 78.1
DyScO3 (mp-31120) <0 0 1> <0 0 1> 31.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 218.7
DyScO3 (mp-31120) <0 1 1> <0 0 1> 281.2
DyScO3 (mp-31120) <1 0 0> <1 0 0> 135.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 62.5
DyScO3 (mp-31120) <1 1 1> <0 0 1> 296.8
InAs (mp-20305) <1 0 0> <0 0 1> 78.1
InAs (mp-20305) <1 1 0> <1 0 0> 271.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 31.2
ZnSe (mp-1190) <1 1 0> <1 0 0> 135.9
ZnSe (mp-1190) <1 1 1> <1 0 0> 271.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 15.6
KTaO3 (mp-3614) <1 1 0> <1 0 0> 67.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 140.6
InP (mp-20351) <1 0 0> <0 0 1> 140.6
InP (mp-20351) <1 1 0> <1 0 0> 101.9
Te2W (mp-22693) <0 0 1> <0 0 1> 343.7
Te2W (mp-22693) <0 1 0> <1 0 0> 271.7
Te2W (mp-22693) <0 1 1> <0 0 1> 234.3
Te2W (mp-22693) <1 0 0> <1 0 1> 299.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 240.2
CdWO4 (mp-19387) <0 1 0> <1 0 0> 237.8
CdWO4 (mp-19387) <0 1 1> <1 0 0> 237.8
CdWO4 (mp-19387) <1 0 0> <1 0 1> 224.3
CdWO4 (mp-19387) <1 0 1> <1 0 1> 224.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
140 56 32 0 0 0
56 140 32 0 0 0
32 32 95 0 0 0
0 0 0 -0 0 0
0 0 0 0 -0 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
8.8 -3 -1.9 0 0 0
-3 8.8 -1.9 0 0 0
-1.9 -1.9 11.8 0 0 0
0 0 0 -4683.1 0 0
0 0 0 0 -4683.1 0
0 0 0 0 0 23.6
Shear Modulus GV
25 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
64 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
-241.36
Poisson's Ratio
0.41

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2CuHgO4 (mp-6562) 0.5096 0.021 4
Sr2CuC(NO)2 (mp-1021672) 0.1831 0.174 5
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: Ba_sv Cu_pv C N O
Final Energy/Atom
-6.6772 eV
Corrected Energy
-54.8220 eV
-54.8220 eV = -53.4174 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)