material

NbCoP

ID:

mp-21449

DOI:

10.17188/1196905


Tags: Niobium(I) cobalt phosphide

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
-0.879 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
7.85 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
LaAlO3 (mp-2920) <1 0 1> <0 1 1> 0.020 301.9
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.040 226.5
Te2W (mp-22693) <0 0 1> <0 1 0> 0.052 176.2
C (mp-48) <1 0 0> <1 0 1> 0.053 96.5
Te2W (mp-22693) <0 1 0> <1 0 0> 0.060 214.3
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.079 272.2
InAs (mp-20305) <1 1 0> <1 0 0> 0.081 214.3
SiC (mp-11714) <1 0 1> <1 0 0> 0.084 128.6
GaN (mp-804) <1 0 1> <0 0 1> 0.092 133.1
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.098 226.5
AlN (mp-661) <1 1 1> <0 1 0> 0.101 226.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.102 288.4
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.102 214.3
GaTe (mp-542812) <1 0 0> <0 1 0> 0.103 226.5
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.103 100.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.107 66.6
CdTe (mp-406) <1 1 1> <0 1 1> 0.112 301.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.113 66.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.117 66.6
InSb (mp-20012) <1 1 1> <0 1 1> 0.138 301.9
TePb (mp-19717) <1 1 1> <0 1 1> 0.152 301.9
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.153 171.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.154 177.5
TePb (mp-19717) <1 1 0> <0 1 1> 0.156 301.9
GaAs (mp-2534) <1 1 1> <1 0 0> 0.160 171.5
GaAs (mp-2534) <1 1 0> <0 1 0> 0.166 327.2
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.168 327.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.170 133.1
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.174 163.3
Ge (mp-32) <1 1 0> <0 1 0> 0.198 327.2
GaN (mp-804) <0 0 1> <1 0 0> 0.200 171.5
Ge (mp-32) <1 1 1> <1 0 0> 0.205 171.5
C (mp-48) <0 0 1> <0 0 1> 0.207 133.1
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.214 167.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.239 22.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.239 155.3
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.243 198.8
GaP (mp-2490) <1 0 0> <1 0 1> 0.247 241.3
LiGaO2 (mp-5854) <0 1 1> <0 1 1> 0.273 301.9
TiO2 (mp-390) <1 0 1> <0 0 1> 0.273 199.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.275 155.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.284 155.3
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.289 198.8
NaCl (mp-22862) <1 0 0> <0 0 1> 0.297 355.0
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.300 241.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.302 155.3
Si (mp-149) <1 0 0> <1 0 1> 0.304 241.3
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.313 241.3
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.315 288.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.316 110.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
377 147 184 0 0 0
147 390 176 0 0 0
184 176 364 0 0 0
0 0 0 133 0 0
0 0 0 0 126 0
0 0 0 0 0 121
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.7 -1.5 0 0 0
-0.7 3.4 -1.3 0 0 0
-1.5 -1.3 4.1 0 0 0
0 0 0 7.5 0 0
0 0 0 0 7.9 0
0 0 0 0 0 8.3
Shear Modulus GV
118 GPa
Bulk Modulus KV
238 GPa
Shear Modulus GR
115 GPa
Bulk Modulus KR
238 GPa
Shear Modulus GVRH
117 GPa
Bulk Modulus KVRH
238 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: P Co Nb_pv
Final Energy/Atom
-8.4232 eV
Corrected Energy
-101.0782 eV
-101.0782 eV = -101.0782 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 49727

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)