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CaZn2(PO)2

High-Entropy Materials HEA

MP-ID: mp-634817 · Space group: P-3m1 (#164)

Basic Information

Formula
CaZn2(PO)2
MP-ID
mp-634817
Elements
4
Sites
7
Density
3.5896
g/cm³
Volume
122.52
ų
Cell a
4.5011
Å
Cell b
4.5011
Å
Cell c
6.9826
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
22.81 3.8981 53.4 (1,0,-1,0)
25.51 3.4913 37.2 (0,0,0,2)
26.18 3.4036 95.5 (1,0,-1,1)
34.49 2.6007 98.9 (1,0,-1,2)
40.06 2.2506 100.0 (2,-1,-1,0)
40.06 2.2506 50.0 (1,1,-2,0)
45.38 1.9984 27.0 (1,0,-1,3)
46.60 1.9490 2.4 (2,-2,0,0)
46.60 1.9490 4.7 (2,0,-2,0)
48.10 1.8916 26.9 (2,-1,-1,2)
48.10 1.8916 13.5 (1,1,-2,2)
48.49 1.8773 5.8 (2,-2,0,1)
48.49 1.8773 11.5 (2,0,-2,1)
52.41 1.7457 20.1 (0,0,0,4)
53.87 1.7018 8.7 (2,-2,0,2)
53.87 1.7018 17.5 (2,0,-2,2)
57.88 1.5932 7.4 (1,0,-1,4)
62.12 1.4943 3.1 (2,-2,0,3)
62.12 1.4943 6.3 (2,0,-2,3)
63.10 1.4733 3.5 (3,-1,-2,0)
63.10 1.4733 1.8 (2,1,-3,0)
64.66 1.4416 4.4 (3,-2,-1,1)
64.66 1.4416 4.4 (3,-1,-2,1)
64.66 1.4416 4.4 (2,1,-3,1)
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Energy Properties

Formation Energy/atom
-0.95087
eV/atom
Energy/atom
-4.55829
eV/atom
Energy above Hull
0.7851
eV/atom
Uncorrected Energy
-4.3620
eV/atom
Volume/atom
17.50
ų
c/a Ratio
1.5513

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.286
Element Family
3d-TM
Solute Fraction
0.714
Interstitial Fraction
0.286

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3518
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.2387
J/mol·K
Ω Parameter
0.1667
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.252%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8550
smaller = more stable mixing
VEC
6.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-31.249
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9751
SS Former
0
Phase Tendency
AM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-634817
Reference Citation

The crystal structure and related material properties of CaZn2(PO)2 were obtained from the Materials Project database (MP-ID: mp-634817, 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_CaZn2(PO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.50111704
_cell_length_b   4.50111704
_cell_length_c   6.98263600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001526
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2(PO)2
_chemical_formula_sum   'Ca1 Zn2 P2 O2'
_cell_volume   122.51537095
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn1  1  0.33333300  0.66666700  0.25351900  1.0
  Zn  Zn2  1  0.66666700  0.33333300  0.74648100  1.0
  P  P3  1  0.33333300  0.66666700  0.75192700  1.0
  P  P4  1  0.66666700  0.33333300  0.24807300  1.0
  O  O5  1  0.33333300  0.66666700  0.52959000  1.0
  O  O6  1  0.66666700  0.33333300  0.47041000  1.0
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