material

ZnP2

ID:

mp-11025

DOI:

10.17188/1187531


Tags: Zinc phosphide (1/2) - alpha

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
-0.249 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
3.49 g/cm3

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

Decomposes To
Stable
Band Gap
1.462 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
P43212 [96]
Hall
P 4nw 2abw
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]
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.001 130.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.002 130.1
Al (mp-134) <1 0 0> <0 0 1> 0.004 130.1
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.005 208.2
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.006 98.5
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.007 52.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.009 130.1
GaN (mp-804) <1 0 1> <0 0 1> 0.011 286.3
Cu (mp-30) <1 0 0> <0 0 1> 0.013 26.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.015 234.2
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.023 130.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.029 182.2
Cu (mp-30) <1 1 0> <0 0 1> 0.033 130.1
Cu (mp-30) <1 1 1> <0 0 1> 0.035 182.2
TiO2 (mp-390) <1 0 0> <1 0 1> 0.037 295.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.040 312.3
LaF3 (mp-905) <0 0 1> <1 1 1> 0.044 136.9
Ag (mp-124) <1 1 1> <0 0 1> 0.054 208.2
BN (mp-984) <1 0 1> <0 0 1> 0.056 260.3
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.057 295.6
Ag (mp-124) <1 1 0> <0 0 1> 0.069 364.4
SiC (mp-11714) <1 0 0> <0 0 1> 0.073 156.2
SiC (mp-7631) <1 0 0> <0 0 1> 0.078 234.2
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.088 182.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.093 130.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.098 130.1
C (mp-48) <0 0 1> <0 0 1> 0.109 234.2
Au (mp-81) <1 1 1> <0 0 1> 0.111 208.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.120 130.1
WS2 (mp-224) <1 0 1> <0 0 1> 0.121 234.2
Mg (mp-153) <1 0 1> <0 0 1> 0.122 286.3
Au (mp-81) <1 1 0> <0 0 1> 0.125 364.4
BN (mp-984) <1 0 0> <0 0 1> 0.128 78.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.135 130.1
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.135 260.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.136 338.3
CdS (mp-672) <1 0 0> <0 0 1> 0.148 286.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.155 338.3
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.155 285.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.161 208.2
C (mp-66) <1 0 0> <0 0 1> 0.165 26.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.177 104.1
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.196 197.1
Ge (mp-32) <1 0 0> <0 0 1> 0.219 130.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.222 234.2
Si (mp-149) <1 0 0> <0 0 1> 0.232 234.2
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.252 156.2
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.255 286.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.262 130.1
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.266 234.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
112 48 43 0 0 0
48 112 43 0 0 0
43 43 121 0 0 0
0 0 0 43 0 0
0 0 0 0 43 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
11.7 -4 -2.8 0 0 0
-4 11.7 -2.8 0 0 0
-2.8 -2.8 10.3 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 17.1
Shear Modulus GV
43 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
68 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.24

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
-4.2765 eV
Corrected Energy
-102.6372 eV
-102.6372 eV = -102.6372 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 250014

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)