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ZnP2

Elasticity Data ELA

MP-ID: mp-11025 · Space group: P4_32_12 (#96)

Basic Information

Formula
ZnP2
MP-ID
mp-11025
Elements
2
Sites
24
Density
3.5986
g/cm³
Volume
470.14
ų
Cell a
5.0527
Å
Cell b
5.0527
Å
Cell c
18.4153
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_32_12
Point Group
422
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.21 4.8726 2.6 (1,0,1)
19.28 4.6038 1.7 (0,0,4)
22.80 3.9011 6.1 (1,0,3)
25.39 3.5074 19.4 (1,1,1)
26.19 3.4031 96.0 (1,0,4)
26.76 3.3309 100.0 (1,1,2)
28.92 3.0879 7.8 (1,1,3)
30.02 2.9763 10.6 (1,0,5)
31.70 2.8226 30.6 (1,1,4)
35.88 2.5029 13.0 (2,0,1)
38.54 2.3362 5.9 (2,0,3)
38.58 2.3334 6.8 (1,0,7)
38.68 2.3281 11.5 (1,1,6)
39.13 2.3019 10.1 (0,0,8)
40.21 2.2428 3.0 (2,1,1)
40.74 2.2148 13.7 (2,0,4)
41.13 2.1945 41.2 (2,1,2)
42.64 2.1205 7.3 (2,1,3)
43.19 2.0948 5.7 (1,0,8)
44.67 2.0285 5.7 (2,1,4)
46.96 1.9351 20.4 (1,1,8)
47.19 1.9260 6.9 (2,1,5)
50.06 1.8222 2.9 (2,0,7)
50.13 1.8197 47.8 (2,1,6)
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Energy Properties

Formation Energy/atom
-0.31543
eV/atom
Energy/atom
-9.28701
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.2870
eV/atom
Volume/atom
19.59
ų
c/a Ratio
3.6446

Electronic Properties

Metallic
Non-metal
Band Gap
1.465
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
68.444
GPa
GVRH
42.518
GPa
Young's Modulus E
105.672
GPa
Poisson Ratio ν
0.243
Pugh Ratio K/G
1.610
Vickers Hardness Est.
7.276
GPa
Ductility
Ductile
Anisotropy
0.207
Lame λ
40.099
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2070
Homogeneous Poisson ν
0.2430
Debye Temperature
421.0
K
Sound Velocity
3,812.8
m/s
Homogeneity
0.2430

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11025
Reference Citation

The crystal structure and related material properties of ZnP2 were obtained from the Materials Project database (MP-ID: mp-11025, 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   5.05271944
_cell_length_b   5.05271944
_cell_length_c   18.41534157
_cell_angle_alpha   90.00000000
_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   470.14318668
_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  0.34500034  0.86303953  0.44916634  1.0
  Zn  Zn1  1  0.65499966  0.13696047  0.94916634  1.0
  Zn  Zn2  1  0.86303953  0.34500034  0.55083366  1.0
  Zn  Zn3  1  0.36303953  0.15499966  0.69916634  1.0
  Zn  Zn4  1  0.63696047  0.84500034  0.19916634  1.0
  Zn  Zn5  1  0.15499966  0.36303953  0.30083366  1.0
  Zn  Zn6  1  0.84500034  0.63696047  0.80083366  1.0
  Zn  Zn7  1  0.13696047  0.65499966  0.05083366  1.0
  P  P8  1  0.99050602  0.01836965  0.37596085  1.0
  P  P9  1  0.00949398  0.98163035  0.87596085  1.0
  P  P10  1  0.01836965  0.99050602  0.62403915  1.0
  P  P11  1  0.51836965  0.50949398  0.62596085  1.0
  P  P12  1  0.48163035  0.49050602  0.12596085  1.0
  P  P13  1  0.50949398  0.51836965  0.37403915  1.0
  P  P14  1  0.49050602  0.48163035  0.87403915  1.0
  P  P15  1  0.98163035  0.00949398  0.12403915  1.0
  P  P16  1  0.80268802  0.31926596  0.05924689  1.0
  P  P17  1  0.18073404  0.30268802  0.80924689  1.0
  P  P18  1  0.81926596  0.69731198  0.30924689  1.0
  P  P19  1  0.30268802  0.18073404  0.19075311  1.0
  P  P20  1  0.69731198  0.81926596  0.69075311  1.0
  P  P21  1  0.19731198  0.68073404  0.55924689  1.0
  P  P22  1  0.31926596  0.80268802  0.94075311  1.0
  P  P23  1  0.68073404  0.19731198  0.44075311  1.0
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