material

Zn3P2
ID:

mp-2071
DOI:

10.17188/1195871

Tags: Zinc phosphide - alpha Zinc phosphide (3/2) Zinc phosphide

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
-0.188 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
4.54 g/cm3

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

Decomposes To
Stable
Band Gap
0.605 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/nmc [137]
Hall
P 4n 2n 1n
Point Group
4/mmm
Crystal System
tetragonal

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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.000 65.9
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.000 228.2
CdTe (mp-406) <1 1 1> <1 0 1> 0.000 228.2
ZnSe (mp-1190) <1 1 1> <1 0 1> 0.001 114.1
CdTe (mp-406) <1 1 0> <1 0 0> 0.001 186.2
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.001 93.1
InSb (mp-20012) <1 1 1> <1 0 1> 0.002 228.2
InSb (mp-20012) <1 1 0> <1 0 0> 0.003 186.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.003 65.9
AlN (mp-661) <0 0 1> <1 0 1> 0.004 228.2
Ni (mp-23) <1 1 0> <1 0 0> 0.006 279.3
GaAs (mp-2534) <1 1 1> <1 0 1> 0.007 114.1
GaAs (mp-2534) <1 1 0> <1 0 0> 0.009 93.1
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 0.011 228.2
Ge (mp-32) <1 0 0> <0 0 1> 0.023 65.9
C (mp-66) <1 0 0> <0 0 1> 0.025 329.7
KCl (mp-23193) <1 0 0> <0 0 1> 0.026 329.7
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.029 263.4
Cu (mp-30) <1 0 0> <0 0 1> 0.031 65.9
Ge (mp-32) <1 1 1> <1 0 1> 0.032 114.1
AlN (mp-661) <1 0 1> <0 0 1> 0.035 197.8
Ge (mp-32) <1 1 0> <1 0 0> 0.035 93.1
MgO (mp-1265) <1 1 0> <1 0 0> 0.036 279.3
Al (mp-134) <1 1 0> <1 0 0> 0.039 93.1
Al (mp-134) <1 0 0> <0 0 1> 0.049 65.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.049 186.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.053 329.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.055 329.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.058 65.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.058 131.9
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.067 279.3
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.068 65.9
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.068 279.3
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.076 329.7
LiF (mp-1138) <1 1 0> <1 0 0> 0.077 93.1
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.080 93.1
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.087 93.1
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.089 93.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.093 65.9
CdS (mp-672) <1 1 1> <0 0 1> 0.116 263.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.118 329.7
NaCl (mp-22862) <1 1 0> <1 0 0> 0.121 93.1
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.121 197.8
NaCl (mp-22862) <1 1 1> <1 0 1> 0.128 114.1
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.132 93.1
BN (mp-984) <1 0 1> <0 0 1> 0.134 263.8
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.135 329.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.136 65.9
C (mp-48) <1 0 1> <0 0 1> 0.138 263.8
CdS (mp-672) <1 0 1> <1 0 1> 0.140 228.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
123 28 47 0 0 0
28 123 47 0 0 0
47 47 99 0 0 0
0 0 0 40 0 0
0 0 0 0 40 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
10.0 -0.5 -4.5 -0.0 0.0 -0.0
-0.5 10.0 -4.5 0.0 -0.0 -0.0
-4.5 -4.5 14.4 -0.0 -0.0 0.0
-0.0 0.0 -0.0 25.3 -0.0 -0.0
0.0 -0.0 -0.0 -0.0 25.3 -0.0
-0.0 -0.0 0.0 -0.0 -0.0 37.3
Shear Modulus GV
36 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
13.60 0.00 0.00
0.00 13.60 0.00
0.00 0.00 13.98
Dielectric Tensor εij (total)
62.88 0.00 0.00
0.00 62.88 0.00
0.00 0.00 25.24
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
13.73
Polycrystalline dielectric constant εpoly
(total)
50.33
Refractive Index n
3.70
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Y2HfO5 (mp-755537) 0.7379 0.001 3
LaBiO3 (mp-755003) 0.7357 0.041 3
Gd2HfO5 (mp-754041) 0.7406 0.029 3
Li5InO4 (mp-753783) 0.6700 0.054 3
CaSnS3 (mp-866565) 0.7346 0.235 3
Zn3As2 (mp-568240) 0.1922 0.001 2
Cd3As2 (mp-1372) 0.0944 0.002 2
Zn3As2 (mp-15700) 0.1409 0.004 2
Cd3P2 (mp-2441) 0.1616 0.021 2
Zn3As2 (mp-680580) 0.1568 0.000 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: Zn P
Final Energy/Atom
-3.1095 eV
Corrected Energy
-124.3787 eV
Uncorrected energy = -124.3787 eV Corrected energy = -124.3787 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 603896
  • 657294
  • 250159
  • 26876
  • 648299
  • 77859
  • 648304
  • 648311
Submitted by
User remarks:
  • Zinc phosphide (3/2)

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)