Zr2(PO4)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-774483 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Zr2(PO4)3

MP-ID

mp-774483

Elements

Sites

Density

2.9609

g/cm³

Volume

1,048.44

Å³

Cell a

9.1160

Cell b

9.0687

Cell c

15.5192

α Angle

54.80

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

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.97	6.3411	10.3	(0,0,2)
15.41	5.7504	19.5	(1,1,0)
15.50	5.7184	18.0	(1,1,2)
19.48	4.5580	54.2	(2,0,0)
19.58	4.5341	40.8	(0,2,2)
19.60	4.5303	100.0	(1,1,-1)
19.73	4.4990	99.8	(1,1,3)
20.71	4.2894	2.3	(2,0,1)
21.89	4.0597	25.8	(1,2,2)
22.91	3.8825	11.7	(2,1,0)
22.94	3.8763	11.3	(1,2,1)
22.97	3.8726	12.6	(2,1,2)
23.06	3.8567	12.1	(1,2,3)
23.13	3.8459	21.8	(0,1,-2)
23.30	3.8172	23.5	(0,1,4)
24.05	3.7011	3.2	(2,0,2)
24.24	3.6713	1.0	(0,2,4)
25.13	3.5435	12.8	(1,1,-2)
25.29	3.5210	8.7	(1,1,4)
25.95	3.4335	13.5	(2,1,-1)
26.06	3.4199	12.7	(2,1,3)
27.75	3.2145	79.1	(2,2,2)
28.15	3.1705	38.1	(0,0,4)
28.60	3.1212	6.2	(2,2,1)

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Energy Properties

Formation Energy/atom

-3.07525

eV/atom

Energy/atom

-8.52921

eV/atom

Energy above Hull

0.0136

eV/atom

Uncorrected Energy

-8.0443

eV/atom

Volume/atom

15.42

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

4.0128

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003830

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8037

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6823

J/mol·K

Ω Parameter

0.4247

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.874%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7614

smaller = more stable mixing

VEC

4.176

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.429

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7316

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.648

Family

Interstitial Alloy

Matrix Element

O · 0.706

Related Tasks

Related computation task IDs (2)

aaabzjlk aaaebgew

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774483

Reference Citation

The crystal structure and related material properties of Zr2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-774483, 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…

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Raw CIF Data

# generated using pymatgen
data_Zr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11602200
_cell_length_b   9.06872100
_cell_length_c   15.51918343
_cell_angle_alpha   54.80449921
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2(PO4)3
_chemical_formula_sum   'Zr8 P12 O48'
_cell_volume   1048.43956316
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.47060300  0.63029800  0.11993300  1.0
  Zr  Zr1  1  0.53658000  0.13185500  0.61871400  1.0
  Zr  Zr2  1  0.97060300  0.36970200  0.38006700  1.0
  Zr  Zr3  1  0.03658000  0.86814500  0.88128600  1.0
  Zr  Zr4  1  0.96342000  0.13185500  0.11871400  1.0
  Zr  Zr5  1  0.02939700  0.63029800  0.61993300  1.0
  Zr  Zr6  1  0.46342000  0.86814500  0.38128600  1.0
  Zr  Zr7  1  0.52939700  0.36970200  0.88006700  1.0
  P  P8  1  0.25093800  0.46265300  0.50626800  1.0
  P  P9  1  0.11474800  0.74884600  0.14372600  1.0
  P  P10  1  0.39590000  0.03071700  0.85772500  1.0
  P  P11  1  0.89590000  0.96928300  0.64227500  1.0
  P  P12  1  0.61474800  0.25115400  0.35627400  1.0
  P  P13  1  0.75093800  0.53734700  0.99373200  1.0
  P  P14  1  0.24906200  0.46265300  0.00626800  1.0
  P  P15  1  0.38525200  0.74884600  0.64372600  1.0
  P  P16  1  0.10410000  0.03071700  0.35772500  1.0
  P  P17  1  0.60410000  0.96928300  0.14227500  1.0
  P  P18  1  0.88525200  0.25115400  0.85627400  1.0
  P  P19  1  0.74906200  0.53734700  0.49373200  1.0
  O  O20  1  0.59845400  0.80446100  0.13718800  1.0
  O  O21  1  0.65351900  0.36958200  0.56745300  1.0
  O  O22  1  0.83328800  0.51496500  0.41573000  1.0
  O  O23  1  0.91865700  0.09350300  0.84736500  1.0
  O  O24  1  0.14329200  0.44208200  0.43749000  1.0
  O  O25  1  0.27994200  0.70399300  0.16271300  1.0
  O  O26  1  0.07099300  0.80243100  0.03364800  1.0
  O  O27  1  0.34791900  0.29319800  0.56873300  1.0
  O  O28  1  0.49931300  0.06185600  0.77016900  1.0
  O  O29  1  0.02382400  0.58245600  0.22770400  1.0
  O  O30  1  0.23666500  0.00615900  0.83471900  1.0
  O  O31  1  0.44503600  0.86123300  0.96393600  1.0
  O  O32  1  0.52382400  0.41754400  0.27229600  1.0
  O  O33  1  0.94503600  0.13876700  0.53606400  1.0
  O  O34  1  0.73666500  0.99384100  0.66528100  1.0
  O  O35  1  0.99931300  0.93814400  0.72983100  1.0
  O  O36  1  0.57099300  0.19756900  0.46635200  1.0
  O  O37  1  0.84791900  0.70680200  0.93126700  1.0
  O  O38  1  0.77994200  0.29600700  0.33728700  1.0
  O  O39  1  0.64329200  0.55791800  0.06251000  1.0
  O  O40  1  0.33328800  0.48503500  0.08427000  1.0
  O  O41  1  0.41865700  0.90649700  0.65263500  1.0
  O  O42  1  0.09845400  0.19553900  0.36281200  1.0
  O  O43  1  0.15351900  0.63041800  0.93254700  1.0
  O  O44  1  0.84648100  0.36958200  0.06745300  1.0
  O  O45  1  0.90154600  0.80446100  0.63718800  1.0
  O  O46  1  0.58134300  0.09350300  0.34736500  1.0
  O  O47  1  0.66671200  0.51496500  0.91573000  1.0
  O  O48  1  0.35670800  0.44208200  0.93749000  1.0
  O  O49  1  0.22005800  0.70399300  0.66271300  1.0
  O  O50  1  0.15208100  0.29319800  0.06873300  1.0
  O  O51  1  0.42900700  0.80243100  0.53364800  1.0
  O  O52  1  0.00068700  0.06185600  0.27016900  1.0
  O  O53  1  0.26333500  0.00615900  0.33471900  1.0
  O  O54  1  0.05496400  0.86123300  0.46393600  1.0
  O  O55  1  0.47617600  0.58245600  0.72770400  1.0
  O  O56  1  0.55496400  0.13876700  0.03606400  1.0
  O  O57  1  0.76333500  0.99384100  0.16528100  1.0
  O  O58  1  0.97617600  0.41754400  0.77229600  1.0
  O  O59  1  0.50068700  0.93814400  0.22983100  1.0
  O  O60  1  0.65208100  0.70680200  0.43126700  1.0
  O  O61  1  0.92900700  0.19756900  0.96635200  1.0
  O  O62  1  0.72005800  0.29600700  0.83728700  1.0
  O  O63  1  0.85670800  0.55791800  0.56251000  1.0
  O  O64  1  0.08134300  0.90649700  0.15263500  1.0
  O  O65  1  0.16671200  0.48503500  0.58427000  1.0
  O  O66  1  0.34648100  0.63041800  0.43254700  1.0
  O  O67  1  0.40154600  0.19553900  0.86281200  1.0

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