CaZn2(PO)2

High-Entropy Materials HEA

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

Materials Project API

Basic Information

Formula

CaZn2(PO)2

MP-ID

mp-634817

Elements

Sites

Density

3.5896

g/cm³

Volume

122.52

Å³

Cell a

4.5011

Cell b

4.5011

Cell c

6.9826

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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
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

Å³

c/a Ratio

1.5513

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaddjna aaadmnty aaadszsa aaaeunsr aaafdgjt

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

3D Crystal Structure Rendering

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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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