mp-11025: ZnP2 (tetragonal, P4_32

material

ZnP₂

ID:

mp-11025

DOI:

10.17188/1187531

X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Piezoelectricity
Dielectric Properties
Similar Structures
Calculation Summary
Provenance/Citation

Tags: Zinc phosphide (1/2) - alpha

Material Details

Final Magnetic Moment 0.001 μ_B 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 -0.249 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 1.466 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

We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

Select radiation source:

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.

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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:

Visualize with ELATE

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 G_V 43 GPa	Bulk Modulus K_V 68 GPa
Shear Modulus G_R 41 GPa	Bulk Modulus K_R 68 GPa
Shear Modulus G_VRH 42 GPa	Bulk Modulus K_VRH 68 GPa
Elastic Anisotropy 0.20	Poisson's Ratio 0.24

Piezoelectricity

Reference for tensor and properties: Methodology

Piezoelectric Tensor e_ij (C/m²)
0.00000	0.00000	0.00000	0.02217	0.00000	0.00000
0.00000	0.00000	0.00000	0.00000	-0.02217	0.00000
0.00000	0.00000	0.00000	0.00000	0.00000	0.00000

Piezoelectric Modulus ‖e_ij‖_max

0.02217 C/m²

Crystallographic Direction v_max
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
10.10	0.00	0.00
0.00	10.10	0.00
0.00	0.00	9.31

Dielectric Tensor ε_ij (total)
11.18	0.00	0.00
0.00	11.18	0.00
0.00	0.00	10.44

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

9.83

Polycrystalline dielectric constant ε_poly
(total)

10.93

Refractive Index n

3.14

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
Cu₂SnTe₃ (mp-675880)	0.2018	0.018	3
Li₂BiO₃ (mp-755487)	0.1956	0.093	3
Cu₅Si₂S₇ (mp-510418)	0.2183	0.000	3
Cu₂SnSe₃ (mp-11658)	0.2163	0.014	3
ZnGeN₂ (mp-2979)	0.2178	0.000	3
Cd₂GaAgS₄ (mp-6356)	0.2655	0.000	4
ZnCu₂SiS₄ (mp-977414)	0.2695	0.002	4
Li₃AlFeO₅ (mp-770691)	0.2685	0.212	4
ZnGa₃N₃O (mp-555777)	0.2696	5.250	4
Cu₂SnHgSe₄ (mp-16566)	0.2702	0.000	4
ZnP₂ (mp-2782)	0.0033	0.000	2
BC₅ (mp-1077743)	0.2766	0.265	2
FeO (mp-781777)	0.2850	0.947	2
ZnP₂ (mp-1392)	0.2360	0.004	2
BC₇ (mp-1079046)	0.2867	0.240	2
Sn (mp-949028)	0.3765	0.012	1
Si (mp-971662)	0.3753	0.062	1
Si (mp-1079297)	0.3573	0.072	1
C (mp-1078845)	0.2881	0.266	1
C (mp-1080826)	0.3163	0.299	1

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: 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 -4.2773 eV
Corrected Energy -102.6540 eV How do we arrive at this value? -102.6540 eV = -102.6540 eV (uncorrected energy) Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

250014

Submitted by

Materials Project

User remarks:

Zinc phosphide (1/2) - alpha

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)

material

ZnP2

ID:

mp-11025

DOI:

10.17188/1187531

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Piezoelectricity

Piezoelectric Tensor eij (C/m2)

Piezoelectric Modulus ‖eij‖max

Crystallographic Direction vmax

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

ZnP₂

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Piezoelectric Tensor e_ij (C/m²)

Piezoelectric Modulus ‖e_ij‖_max

Crystallographic Direction v_max

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)