material

ZnP4

ID:

mp-14587

DOI:

10.17188/1190737


Tags: Zinc tetraphosphide

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
-0.089 eV

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

Energy Above Hull / Atom
0.061 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
3.37 g/cm3

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

Decomposes To
P + ZnP2
Band Gap
0.966 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
P41212 [92]
Hall
P 4abw 2nw
Point Group
422
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]
C (mp-66) <1 0 0> <0 0 1> 0.006 25.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.007 203.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.009 127.3
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.017 229.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.018 127.3
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.019 221.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.025 229.2
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.028 127.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.032 127.3
WS2 (mp-224) <1 0 1> <0 0 1> 0.036 229.2
C (mp-66) <1 1 1> <0 0 1> 0.038 178.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.044 178.2
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.047 178.2
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.053 221.5
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.068 280.1
AlN (mp-661) <1 0 0> <1 0 1> 0.073 78.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.077 203.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.078 203.7
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.083 156.2
Ag (mp-124) <1 1 1> <1 0 0> 0.099 147.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.108 127.3
Mg (mp-153) <1 0 1> <0 0 1> 0.108 280.1
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.112 305.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.121 331.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.130 178.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.138 127.3
Cu (mp-30) <1 1 1> <0 0 1> 0.143 178.2
Cu (mp-30) <1 1 0> <1 0 0> 0.149 73.8
AlN (mp-661) <1 1 0> <1 0 0> 0.159 221.5
ZnO (mp-2133) <1 1 1> <0 0 1> 0.159 127.3
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.163 156.2
BN (mp-984) <0 0 1> <0 0 1> 0.166 178.2
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.170 156.2
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.171 221.5
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.174 203.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.175 331.0
Au (mp-81) <1 1 1> <1 0 0> 0.178 147.7
BN (mp-984) <1 0 0> <0 0 1> 0.182 76.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.191 127.3
PbSe (mp-2201) <1 1 0> <1 0 0> 0.198 221.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.198 331.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.199 178.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.200 331.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.201 254.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.210 254.6
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.211 127.3
LiF (mp-1138) <1 1 1> <1 0 0> 0.221 147.7
GaN (mp-804) <1 0 1> <0 0 1> 0.223 280.1
GaSb (mp-1156) <1 1 0> <1 0 0> 0.224 221.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.224 127.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
106 43 33 0 0 0
43 106 33 0 0 0
33 33 124 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
11.8 -4.2 -2 0 0 0
-4.2 11.8 -2 0 0 0
-2 -2 9.1 0 0 0
0 0 0 34.4 0 0
0 0 0 0 34.4 0
0 0 0 0 0 21.8
Shear Modulus GV
36 GPa
Bulk Modulus KV
61 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
61 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
61 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
6
U Values
--
Pseudopotentials
VASP PAW: P Zn
Final Energy/Atom
-4.6673 eV
Corrected Energy
-93.3454 eV
-93.3454 eV = -93.3454 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 40428

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)