material

NbP
ID:

mp-9830
DOI:

10.17188/1316471

Tags: Niobium phosphide (1/1) - beta

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
NM
Formation Energy / Atom
-0.388 eV

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

Energy Above Hull / Atom
0.594 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
6.35 g/cm3

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

Decomposes To
NbP
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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 76027 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
Ga2O3 (mp-886) <1 0 1> <1 0 0> -0.387 184.3
CdWO4 (mp-19387) <1 0 1> <1 1 0> -0.236 312.7
C (mp-48) <1 1 1> <1 1 1> -0.051 267.8
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.003 258.0
CsI (mp-614603) <1 0 0> <0 0 1> 0.003 61.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.005 110.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.007 61.9
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.007 214.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.010 156.4
Ni (mp-23) <1 1 1> <0 0 1> 0.017 235.1
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.017 247.4
Ni (mp-23) <1 1 0> <1 1 0> 0.030 52.1
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.031 155.5
Te2W (mp-22693) <0 1 1> <1 0 1> 0.032 116.6
MoS2 (mp-1434) <1 0 0> <1 0 1> 0.034 272.1
Ni (mp-23) <1 0 0> <0 0 1> 0.039 12.4
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.040 272.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.043 110.6
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.045 221.1
GaN (mp-804) <1 1 0> <1 0 1> 0.049 116.6
Mg (mp-153) <1 1 0> <1 0 1> 0.052 116.6
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.060 258.0
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.066 184.3
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.070 61.9
Al (mp-134) <1 1 0> <1 1 0> 0.071 208.5
Al (mp-134) <1 1 1> <0 0 1> 0.108 198.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.108 110.6
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.114 267.8
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.128 214.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.132 110.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.138 208.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.138 198.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.140 309.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.156 198.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.190 61.9
CdS (mp-672) <1 1 1> <0 0 1> 0.209 210.3
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.213 110.6
C (mp-48) <1 0 0> <1 1 0> 0.231 156.4
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.237 194.4
BN (mp-984) <0 0 1> <0 0 1> 0.246 86.6
GaSe (mp-1943) <1 0 1> <1 0 1> 0.250 272.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.261 160.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.263 86.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.264 272.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.267 208.5
Mg (mp-153) <1 0 1> <0 0 1> 0.276 210.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.276 334.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.282 258.0
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.288 194.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.365 61.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
309 218 48 0 0 0
218 309 48 0 0 0
48 48 187 0 0 0
0 0 0 47 0 0
0 0 0 0 47 0
0 0 0 0 0 198
Compliance Tensor Sij (10-12Pa-1)
6.5 -4.5 -0.5 0 0 0
-4.5 6.5 -0.5 0 0 0
-0.5 -0.5 5.6 0 0 0
0 0 0 21.2 0 0
0 0 0 0 21.2 0
0 0 0 0 0 5.1
Shear Modulus GV
91 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
2.46
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GeAs3 (mp-973736) 0.0984 0.445 2
SnAs3 (mp-972472) 0.2011 0.399 2
SiAs3 (mp-978499) 0.1609 0.563 2
NaF3 (mp-976404) 0.4137 0.099 2
TaP (mp-12597) 0.0000 0.677 2
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: Nb_pv P
Final Energy/Atom
-8.1450 eV
Corrected Energy
-32.5799 eV
Uncorrected energy = -32.5799 eV Corrected energy = -32.5799 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 76027
Submitted by
User remarks:
  • Niobium phosphide (1/1) - beta

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)