material

Zr3P

ID:

mp-22447

DOI:

10.17188/1197654


Tags: Zirconium phosphide (3/1)

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
-0.863 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
6.38 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
P42/n [86]
Hall
P 4n 1n
Point Group
4/m
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]
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.020 263.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.035 292.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.038 247.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.041 292.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.042 247.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.050 247.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.053 165.3
Al (mp-134) <1 0 0> <1 0 0> 0.059 292.1
SiC (mp-11714) <0 0 1> <1 1 0> 0.067 82.6
SiC (mp-7631) <0 0 1> <1 1 0> 0.071 82.6
GaSb (mp-1156) <1 1 0> <1 1 0> 0.080 165.3
Cu (mp-30) <1 0 0> <1 0 0> 0.084 116.9
Cu (mp-30) <1 1 0> <1 1 0> 0.084 165.3
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.090 165.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.091 233.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.093 58.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.109 165.3
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.181 247.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.186 292.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.188 292.1
SiC (mp-7631) <1 0 0> <1 0 0> 0.198 233.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.204 165.3
SiC (mp-11714) <1 1 0> <1 1 0> 0.219 165.3
SiC (mp-7631) <1 1 0> <1 1 0> 0.228 82.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.230 247.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.243 175.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.245 292.1
C (mp-66) <1 0 0> <1 0 0> 0.258 116.9
C (mp-66) <1 1 0> <1 1 0> 0.266 165.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.272 247.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.302 82.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.310 175.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.330 165.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.366 165.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.391 292.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.395 116.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.420 247.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.431 233.7
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.447 165.3
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.453 131.6
AlN (mp-661) <1 1 0> <1 1 0> 0.456 82.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.465 233.7
BN (mp-984) <0 0 1> <1 0 0> 0.465 233.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.465 175.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.496 292.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.509 175.3
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.532 175.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.533 58.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.535 82.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.548 247.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
217 80 80 0 0 0
80 212 84 -3 0 0
80 84 212 3 0 0
0 -3 3 71 0 0
0 0 0 0 60 0
0 0 0 0 0 60
Compliance Tensor Sij (10-12Pa-1)
5.7 -1.5 -1.5 0 0 0
-1.5 6 -1.8 0.3 0 0
-1.5 -1.8 6 -0.3 0 0
0 0.3 -0.3 14.1 0 0
0 0 0 0 16.7 0
0 0 0 0 0 16.7
Shear Modulus GV
65 GPa
Bulk Modulus KV
125 GPa
Shear Modulus GR
64 GPa
Bulk Modulus KR
125 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
125 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: P Zr_sv
Final Energy/Atom
-8.6260 eV
Corrected Energy
-276.0318 eV
-276.0318 eV = -276.0318 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 68530
  • 43207

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)