material

P3N5
ID:

mp-1954
DOI:

10.17188/1194746

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
-0.424 eV

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

Energy Above Hull / Atom
0.099 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
3.51 g/cm3

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

Decomposes To
P3N5
Band Gap
2.647 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
Imm2 [44]
Hall
I 2 2
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 95782 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of 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]
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.085 247.9
AlN (mp-661) <1 1 1> <0 0 1> 0.168 141.7
AlN (mp-661) <1 1 0> <0 0 1> 0.197 271.5
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.221 135.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.252 247.9
TePb (mp-19717) <1 0 0> <0 1 0> 0.289 171.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.304 247.9
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.502 171.6
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.651 212.5
Al (mp-134) <1 1 1> <0 0 1> 0.797 224.3
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.839 165.3
MgO (mp-1265) <1 0 0> <1 0 1> 0.888 179.4
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.917 206.9
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.954 135.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.970 224.3
BN (mp-984) <0 0 1> <0 0 1> 1.001 70.8
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 1.014 293.1
WSe2 (mp-1821) <1 0 1> <1 1 1> 1.059 206.9
ZnO (mp-2133) <0 0 1> <0 0 1> 1.074 224.3
Mg (mp-153) <1 0 1> <1 1 1> 1.090 206.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 1.193 283.3
MoSe2 (mp-1634) <1 0 1> <1 1 1> 1.220 206.9
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 1.221 318.7
GdScO3 (mp-5690) <0 1 1> <1 1 1> 1.262 275.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 1.282 153.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 1.292 118.0
KCl (mp-23193) <1 1 1> <0 0 1> 1.332 70.8
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 1.401 247.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 1.413 299.0
TiO2 (mp-390) <1 0 0> <0 0 1> 1.516 224.3
ZrO2 (mp-2858) <1 1 0> <0 0 1> 1.549 318.7
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 1.558 236.1
SiO2 (mp-6930) <1 0 0> <0 0 1> 1.634 271.5
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 1.668 271.5
TiO2 (mp-2657) <1 0 1> <0 0 1> 1.692 153.5
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 1.726 200.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 1.745 212.5
Al2O3 (mp-1143) <1 0 1> <0 0 1> 1.755 330.5
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 1.803 212.5
TbScO3 (mp-31119) <0 0 1> <0 1 1> 1.809 217.8
SiC (mp-11714) <1 0 0> <0 0 1> 1.889 94.4
ZrO2 (mp-2858) <1 0 0> <0 0 1> 1.892 141.7
MgF2 (mp-1249) <1 0 0> <0 1 0> 1.897 171.6
GaN (mp-804) <1 0 0> <1 1 0> 1.931 67.9
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 1.933 175.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 1.973 283.3
KTaO3 (mp-3614) <1 0 0> <1 0 1> 2.013 239.2
DyScO3 (mp-31120) <1 1 0> <0 0 1> 2.057 247.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 2.122 299.0
MgO (mp-1265) <1 1 1> <0 1 1> 2.264 217.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
168 32 27 0 0 0
32 270 12 0 0 0
27 12 805 0 0 0
0 0 0 95 0 0
0 0 0 0 110 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
6.1 -0.7 -0.2 0 0 0
-0.7 3.8 0 0 0 0
-0.2 0 1.2 0 0 0
0 0 0 10.5 0 0
0 0 0 0 9.1 0
0 0 0 0 0 17
Shear Modulus GV
131 GPa
Bulk Modulus KV
154 GPa
Shear Modulus GR
95 GPa
Bulk Modulus KR
108 GPa
Shear Modulus GVRH
113 GPa
Bulk Modulus KVRH
131 GPa
Elastic Anisotropy
2.33
Poisson's Ratio
0.17

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.35342 -0.47033 -0.55351 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.59859
0.00000 0.00000 0.00000 0.00000 -0.12089 0.00000
Piezoelectric Modulus ‖eij‖max
0.80777 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.66 0.00 0.00
0.00 5.14 0.00
0.00 0.00 5.66
Dielectric Tensor εij (total)
8.14 0.00 0.00
0.00 10.84 0.00
0.00 0.00 11.19
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
5.15
Polycrystalline dielectric constant εpoly
(total)
10.06
Refractive Index n
2.27
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn2As2O7 (mp-779594) 0.6782 0.000 3
Re3N5 (mp-1080194) 0.7316 0.154 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: P N
Final Energy/Atom
-7.4387 eV
Corrected Energy
-61.3149 eV
Uncorrected energy = -59.5099 eV Composition-based energy adjustment (-0.361 eV/atom x 5.0 atoms) = -1.8050 eV Corrected energy = -61.3149 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 95782
  • 411857
Submitted by
User remarks:
  • Triphosphorus(V) nitride - gamma

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)