material

PNO

ID:

mp-36779

DOI:

10.17188/1207227


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
-1.479 eV

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

Energy Above Hull / Atom
0.015 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
2.56 g/cm3

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

Decomposes To
PNO
Band Gap
4.920 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
P1 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic

Electronic Structure

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]
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.000 223.4
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.004 223.4
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.008 191.5
Mg (mp-153) <1 1 0> <0 0 1> 0.009 319.2
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.018 223.4
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.024 162.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.026 243.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.031 191.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.032 191.5
Mg (mp-153) <0 0 1> <0 0 1> 0.038 95.8
GaTe (mp-542812) <1 0 0> <1 0 1> 0.041 223.0
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.043 255.3
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.043 255.3
BN (mp-984) <1 0 1> <1 1 1> 0.046 261.9
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.047 276.1
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.048 223.0
CdS (mp-672) <0 0 1> <1 1 0> 0.052 243.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.053 191.5
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.055 312.7
TePb (mp-19717) <1 1 1> <0 1 1> 0.058 220.9
TiO2 (mp-390) <1 0 0> <0 1 0> 0.059 223.4
InP (mp-20351) <1 1 0> <1 0 0> 0.063 201.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.066 191.5
InP (mp-20351) <1 1 1> <1 1 0> 0.070 243.0
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.070 127.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.071 95.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.071 95.8
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.073 81.0
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.075 255.3
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.076 287.3
MoS2 (mp-1434) <1 0 1> <0 1 1> 0.080 276.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.086 191.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.088 319.2
BN (mp-984) <0 0 1> <0 0 1> 0.088 223.4
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.091 287.3
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.092 55.2
TePb (mp-19717) <1 0 0> <0 0 1> 0.093 127.7
Cu (mp-30) <1 1 0> <1 0 0> 0.103 201.3
C (mp-66) <1 1 0> <1 0 0> 0.113 201.3
BN (mp-984) <1 0 0> <0 0 1> 0.115 255.3
PbS (mp-21276) <1 1 0> <1 0 0> 0.120 201.3
SiC (mp-11714) <1 1 1> <1 0 1> 0.120 223.0
Al (mp-134) <1 1 0> <0 1 1> 0.125 276.1
Cu (mp-30) <1 0 0> <0 0 1> 0.126 159.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.126 191.5
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.132 134.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.134 63.8
CdS (mp-672) <1 0 1> <1 0 1> 0.137 297.3
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.137 351.1
Te2W (mp-22693) <0 0 1> <1 0 1> 0.138 223.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
136 35 -33 2 -1 -1
35 140 43 -0 -0 2
-33 43 125 -1 -0 2
2 -0 -1 64 1 -0
-1 -0 -0 1 48 0
-1 2 2 -0 0 58
Compliance Tensor Sij (10-12Pa-1)
9.1 -3.3 3.5 -0.2 0.1 0.1
-3.3 9.2 -4 0.1 0 -0.2
3.5 -4 10.3 0.1 0 -0.2
-0.2 0.1 0.1 15.6 -0.3 0.1
0.1 0 0 -0.3 20.9 -0.1
0.1 -0.2 -0.2 0.1 -0.1 17.3
Shear Modulus GV
58 GPa
Bulk Modulus KV
55 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
51 GPa
Elastic Anisotropy
0.74
Poisson's Ratio
0.11

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NiPO4 (mp-705637) 0.4085 0.537 3
Be(PO3)2 (mp-27588) 0.3826 0.000 3
PNO (mp-753671) 0.3407 0.000 3
V3NiO8 (mp-771790) 0.3778 0.191 3
PNO (mp-36066) 0.4230 0.001 3
Rb2Al2Si3O10 (mp-975622) 0.5910 0.009 4
RbBe2P3O10 (mp-557673) 0.6524 0.000 4
K2Al2Si3O10 (mp-1019744) 0.6236 0.018 4
LiB(SO4)2 (mp-1020106) 0.5852 0.000 4
Rb2MgSi5O12 (mp-1080284) 0.6531 0.017 4
SiO2 (mp-557024) 0.4493 0.056 2
SiO2 (mp-556319) 0.4164 0.122 2
CeSe2 (mp-1080266) 0.3625 0.502 2
CeSe2 (mp-1080291) 0.4351 0.508 2
CeSe2 (mp-1080370) 0.4349 0.503 2
RbZnB(PO4)2 (mp-557658) 0.6114 0.000 5
CsZnB(PO4)2 (mp-560244) 0.5509 0.000 5
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 O
Final Energy/Atom
-7.3490 eV
Corrected Energy
-184.7611 eV
Uncorrected energy = -176.3771 eV Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV Composition-based energy adjustment (-0.361 eV/atom x 8.0 atoms) = -2.8880 eV Corrected energy = -184.7611 eV

Detailed input parameters and outputs for all calculations


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User remarks:
  • Ordering of Disordered Crystal

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)