material

NbP
ID:

mp-9339
DOI:

10.17188/1313142

Tags: High pressure experimental phase Niobium phosphide (1/1) Niobium(III) 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
Non-magnetic
Formation Energy / Atom
-0.988 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
6.39 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
I41md [109]
Hall
I 4bw 2
Point Group
4mm
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%)

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]
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.003 146.5
Al (mp-134) <1 0 0> <0 0 1> 0.007 146.5
TiO2 (mp-390) <1 1 1> <0 0 1> 0.023 270.4
InP (mp-20351) <1 1 0> <1 0 1> 0.023 200.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.032 90.1
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.038 146.5
SiC (mp-11714) <1 1 0> <0 0 1> 0.044 270.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.049 338.0
C (mp-66) <1 0 0> <0 0 1> 0.081 101.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.086 202.8
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.091 56.3
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.101 225.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.104 112.7
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.106 281.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.116 191.9
C (mp-48) <1 0 1> <1 1 1> 0.120 221.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.121 38.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.122 38.4
LiF (mp-1138) <1 1 1> <1 0 0> 0.122 115.2
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.150 115.2
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.155 200.0
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.165 101.4
BN (mp-984) <1 1 1> <1 0 0> 0.174 268.7
GaN (mp-804) <1 1 1> <0 0 1> 0.177 304.2
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.189 225.3
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.199 326.7
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.216 345.5
Te2W (mp-22693) <0 1 0> <0 0 1> 0.224 326.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.228 259.1
Ni (mp-23) <1 1 0> <0 0 1> 0.242 191.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.252 268.7
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.259 214.0
AlN (mp-661) <0 0 1> <0 0 1> 0.277 180.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.282 90.1
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.283 191.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.297 146.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.300 146.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.311 277.2
Au (mp-81) <1 1 1> <1 0 1> 0.312 120.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.314 270.4
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.319 101.4
Cu (mp-30) <1 1 0> <1 0 1> 0.331 200.0
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.336 112.7
Mg (mp-153) <1 1 0> <0 0 1> 0.355 315.4
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.367 268.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.367 180.3
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.375 280.0
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.379 225.3
Mg (mp-153) <1 1 1> <0 0 1> 0.388 304.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.396 326.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
324 155 122 0 0 0
155 324 122 0 0 0
122 122 264 0 0 0
0 0 0 108 0 0
0 0 0 0 108 0
0 0 0 0 0 178
Compliance Tensor Sij (10-12Pa-1)
4.3 -1.6 -1.3 0 0 0
-1.6 4.3 -1.3 0 0 0
-1.3 -1.3 4.9 0 0 0
0 0 0 9.2 0 0
0 0 0 0 9.2 0
0 0 0 0 0 5.6
Shear Modulus GV
113 GPa
Bulk Modulus KV
190 GPa
Shear Modulus GR
105 GPa
Bulk Modulus KR
186 GPa
Shear Modulus GVRH
109 GPa
Bulk Modulus KVRH
188 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.00000 -0.00000 0.00000 0.00000 0.36188 -0.00000
-0.00000 -0.00000 -0.00000 0.36188 0.00000 -0.00000
0.36188 0.36188 -2.49072 -0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
2.54275 C/m2
Crystallographic Direction vmax
-0.00000
-0.99295
0.11857

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
76145.37 0.00 -0.01
0.00 76145.37 -0.01
-0.01 -0.01 33.66
Dielectric Tensor εij (total)
81402.99 0.00 -0.01
0.00 81402.99 -0.01
-0.01 -0.01 34.71
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
33.63
Polycrystalline dielectric constant εpoly
(total)
33.63
Refractive Index n
5.80
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaNbSe2 (mp-7939) 0.6779 0.000 3
LiNbS2 (mp-7936) 0.6544 0.000 3
LiNbSe2 (mp-1025496) 0.5851 0.000 3
Ca3SiBr2 (mp-567974) 0.6129 0.254 3
FeWN2 (mp-29076) 0.5998 0.000 3
NbTe (mp-982779) 0.0897 0.270 2
TiO (mp-755264) 0.0820 0.099 2
TaAs (mp-1936) 0.0322 0.000 2
TaP (mp-1067587) 0.0092 0.000 2
NbAs (mp-2059) 0.0458 0.000 2
Na (mp-999501) 0.7372 0.129 1
Xe (mp-979286) 0.7332 0.006 1
N2 (mp-1061298) 0.1955 0.000 1
Li (mp-604313) 0.5957 0.275 1
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: P Nb_pv
Final Energy/Atom
-8.7471 eV
Corrected Energy
-34.9885 eV
-34.9885 eV = -34.9885 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 645171
  • 645167
  • 81493
Submitted by
User remarks:
  • High pressure experimental phase
  • Niobium phosphide (1/1)

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)