material

Nb4CoP

ID:

mp-21447

DOI:

10.17188/1196900


Tags: Niobium cobalt phosphide (4/1/1)

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
-0.424 eV

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

Energy Above Hull / Atom
0.043 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
8.04 g/cm3

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

Decomposes To
Nb6Co7 + Nb3P + Nb
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/mcc [124]
Hall
-P 4 2c
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%)

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]
GaP (mp-2490) <1 0 0> <0 0 1> 0.001 151.5
AlN (mp-661) <0 0 1> <1 1 0> 0.001 262.8
BN (mp-984) <0 0 1> <1 1 0> 0.003 43.8
ZnO (mp-2133) <0 0 1> <1 1 0> 0.004 131.4
BN (mp-984) <1 0 0> <1 0 0> 0.006 154.8
GaN (mp-804) <1 0 0> <1 0 0> 0.008 185.8
Mg (mp-153) <1 0 1> <1 0 0> 0.014 340.6
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.014 43.8
Mg (mp-153) <1 1 1> <0 0 1> 0.016 151.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.022 151.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.032 189.3
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.041 262.8
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.041 309.7
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.043 189.3
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.043 309.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.054 265.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.060 265.1
WS2 (mp-224) <1 0 1> <1 1 1> 0.061 231.6
InAs (mp-20305) <1 1 1> <1 1 0> 0.067 131.4
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.072 216.8
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.073 265.1
InAs (mp-20305) <1 1 0> <1 0 0> 0.077 216.8
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.078 244.6
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.081 231.6
SiC (mp-7631) <1 0 1> <0 0 1> 0.082 189.3
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.087 131.4
GaSe (mp-1943) <0 0 1> <1 1 0> 0.089 87.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.093 37.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.094 92.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.096 151.5
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.099 87.6
Ag (mp-124) <1 1 0> <1 0 0> 0.103 340.6
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.108 43.8
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.110 151.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.117 37.9
GaN (mp-804) <1 0 1> <1 0 0> 0.127 340.6
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.128 97.8
CdSe (mp-2691) <1 1 0> <1 0 0> 0.131 216.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.131 227.2
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.134 262.8
LiF (mp-1138) <1 1 1> <1 1 0> 0.134 87.6
C (mp-66) <1 1 1> <1 1 0> 0.135 43.8
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.144 185.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.144 154.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.153 309.7
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.158 309.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.158 154.8
SiC (mp-7631) <1 0 0> <1 0 0> 0.158 92.9
GaSb (mp-1156) <1 1 0> <1 0 0> 0.169 216.8
Mg (mp-153) <1 0 0> <1 0 0> 0.177 185.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
335 132 132 0 0 0
132 326 130 0 0 0
132 130 326 0 0 0
0 0 0 103 0 0
0 0 0 0 96 0
0 0 0 0 0 96
Compliance Tensor Sij (10-12Pa-1)
3.9 -1.1 -1.1 0 0 0
-1.1 4 -1.1 0 0 0
-1.1 -1.1 4 0 0 0
0 0 0 9.7 0 0
0 0 0 0 10.4 0
0 0 0 0 0 10.4
Shear Modulus GV
98 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
98 GPa
Bulk Modulus KR
197 GPa
Shear Modulus GVRH
98 GPa
Bulk Modulus KVRH
197 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: P Co Nb_pv
Final Energy/Atom
-9.2537 eV
Corrected Energy
-111.0449 eV
-111.0449 eV = -111.0449 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 9967

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)