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ZnP2

Traditional Materials TRA

MP-ID: mp-680550 · Space group: P2_1/c (#14)

Basic Information

Formula
ZnP2
MP-ID
mp-680550
Elements
2
Sites
24
Density
3.4515
g/cm³
Volume
490.18
ų
Cell a
7.3710
Å
Cell b
7.6473
Å
Cell c
8.9312
Å
α Angle
76.82
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.17 8.6961 10.4 (0,0,1)
15.76 5.6229 13.7 (1,0,1)
16.93 5.2384 18.7 (1,1,0)
18.32 4.8436 8.5 (1,1,1)
21.16 4.1994 5.6 (1,1,-1)
23.76 3.7453 3.3 (0,2,1)
23.76 3.7450 59.1 (1,0,2)
23.90 3.7230 3.1 (0,2,0)
24.42 3.6453 2.0 (1,1,2)
26.26 3.3933 100.0 (2,0,1)
26.70 3.3390 18.3 (1,2,1)
26.83 3.3231 16.7 (1,2,0)
27.77 3.2128 78.4 (0,2,2)
27.91 3.1970 2.7 (2,1,1)
28.14 3.1710 80.3 (0,2,-1)
29.89 2.9891 1.9 (2,1,-1)
30.85 2.8987 5.7 (0,0,3)
31.83 2.8114 47.8 (2,0,2)
32.34 2.7685 4.3 (2,1,2)
34.13 2.6269 3.1 (2,2,1)
34.24 2.6192 3.2 (2,2,0)
34.61 2.5914 13.4 (0,2,3)
35.13 2.5548 10.6 (0,2,-2)
35.76 2.5107 6.6 (2,1,-2)
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Energy Properties

Formation Energy/atom
-0.12562
eV/atom
Energy/atom
-9.09720
eV/atom
Energy above Hull
0.1898
eV/atom
Uncorrected Energy
-4.0875
eV/atom
Volume/atom
20.42
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0025
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.576
Family
Binary Alloy
Matrix Element
P · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-680550
Reference Citation

The crystal structure and related material properties of ZnP2 were obtained from the Materials Project database (MP-ID: mp-680550, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_ZnP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37102000
_cell_length_b   7.64726100
_cell_length_c   8.93119654
_cell_angle_alpha   76.82402685
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnP2
_chemical_formula_sum   'Zn8 P16'
_cell_volume   490.18157048
_cell_formula_units_Z   8
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  0.91371900  0.52668100  0.38596600  1.0
  Zn  Zn1  1  0.58628100  0.02668100  0.38596600  1.0
  Zn  Zn2  1  0.08628100  0.47331900  0.61403400  1.0
  Zn  Zn3  1  0.25984600  0.85581800  0.07881500  1.0
  Zn  Zn4  1  0.41371900  0.97331900  0.61403400  1.0
  Zn  Zn5  1  0.24015400  0.35581800  0.07881500  1.0
  Zn  Zn6  1  0.75984600  0.64418200  0.92118500  1.0
  Zn  Zn7  1  0.74015400  0.14418200  0.92118500  1.0
  P  P8  1  0.08139300  0.97504600  0.61847200  1.0
  P  P9  1  0.48757600  0.67926300  0.76641300  1.0
  P  P10  1  0.51794000  0.80673100  0.24221600  1.0
  P  P11  1  0.51242400  0.32073700  0.23358700  1.0
  P  P12  1  0.24811500  0.64822900  0.91808500  1.0
  P  P13  1  0.58139300  0.52495400  0.38152800  1.0
  P  P14  1  0.41860700  0.47504600  0.61847200  1.0
  P  P15  1  0.25188500  0.14822900  0.91808500  1.0
  P  P16  1  0.91860700  0.02495400  0.38152800  1.0
  P  P17  1  0.01794000  0.69326900  0.75778400  1.0
  P  P18  1  0.74811500  0.85177100  0.08191500  1.0
  P  P19  1  0.75188500  0.35177100  0.08191500  1.0
  P  P20  1  0.98757600  0.82073700  0.23358700  1.0
  P  P21  1  0.98206000  0.30673100  0.24221600  1.0
  P  P22  1  0.01242400  0.17926300  0.76641300  1.0
  P  P23  1  0.48206000  0.19326900  0.75778400  1.0
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