ZnP

Traditional Materials TRA

MP-ID: mp-971863 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

ZnP

MP-ID

mp-971863

Elements

Sites

Density

4.0466

g/cm³

Volume

79.10

Å³

Cell a

3.6347

Cell b

3.6347

Cell c

6.9141

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
25.77	3.4570	38.7	(0,0,0,2)
28.35	3.1477	20.1	(1,-1,0,0)
28.35	3.1477	40.2	(1,0,-1,0)
31.22	2.8648	100.0	(1,0,-1,1)
38.69	2.3275	6.6	(1,-1,0,2)
38.69	2.3275	13.2	(1,0,-1,2)
48.99	1.8595	24.8	(1,-1,0,3)
48.99	1.8595	49.6	(1,0,-1,3)
50.20	1.8173	30.6	(2,-1,-1,0)
50.20	1.8173	15.3	(1,1,-2,0)
52.97	1.7285	4.5	(0,0,0,4)
57.27	1.6086	23.8	(2,-1,-1,2)
58.66	1.5739	2.3	(2,-2,0,0)
58.66	1.5739	4.7	(2,0,-2,0)
60.31	1.5346	4.7	(2,-2,0,1)
60.31	1.5346	9.5	(2,0,-2,1)
61.17	1.5151	4.3	(1,0,-1,4)
65.12	1.4324	1.3	(2,-2,0,2)
65.12	1.4324	2.6	(2,0,-2,2)
72.76	1.2997	7.2	(2,-2,0,3)
72.76	1.2997	14.4	(2,0,-2,3)
75.02	1.2660	8.0	(1,0,-1,5)
75.98	1.2525	8.6	(2,-1,-1,4)
80.78	1.1897	1.8	(3,-2,-1,0)

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Energy Properties

Formation Energy/atom

0.03913

eV/atom

Energy/atom

-8.91721

eV/atom

Energy above Hull

0.3178

eV/atom

Uncorrected Energy

-3.2296

eV/atom

Volume/atom

19.78

Å³

c/a Ratio

1.9023

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0094

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000120

μB/Å³

Elastic Properties

K_VRH

62.715

GPa

G_VRH

-24.478

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-2.562

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-6.057

Lame λ

79.034

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Zn-based Alloy

Matrix Element

Zn · 0.500

Related Tasks

Related computation task IDs (5)

aaadoamg aaadutai aaadxmqt aaaetedq aaafjbcu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-971863

Reference Citation

The crystal structure and related material properties of ZnP were obtained from the Materials Project database (MP-ID: mp-971863, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_ZnP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63465649
_cell_length_b   3.63465649
_cell_length_c   6.91407100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000899
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnP
_chemical_formula_sum   'Zn2 P2'
_cell_volume   79.10267541
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Zn  Zn0  1  0.66666700  0.33333300  0.85584000  1.0
  Zn  Zn1  1  0.33333300  0.66666700  0.35584000  1.0
  P  P2  1  0.66666700  0.33333300  0.51916000  1.0
  P  P3  1  0.33333300  0.66666700  0.01916000  1.0

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