Li2Zr2(PO4)3

High-Entropy Materials HEA

MP-ID: mp-773052 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Li2Zr2(PO4)3

MP-ID

mp-773052

Elements

Sites

Density

3.0701

g/cm³

Volume

520.59

Å³

Cell a

8.9380

Cell b

8.9380

Cell c

8.9093

α Angle

60.97

β Angle

60.97

γ Angle

62.75

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Monoclinic C

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
13.76	6.4354	33.1	(1,0,1)
14.11	6.2780	6.9	(1,1,0)
19.07	4.6537	22.6	(1,-1,0)
19.62	4.5243	82.0	(1,0,-1)
19.89	4.4639	100.0	(2,1,1)
19.94	4.4539	39.5	(1,1,2)
22.75	3.9087	45.4	(2,0,1)
23.13	3.8452	40.3	(1,0,2)
23.30	3.8172	43.6	(2,1,0)
27.72	3.2177	65.1	(2,0,2)
28.43	3.1390	23.1	(2,2,0)
29.66	3.0119	6.3	(2,-1,0)
30.29	2.9505	5.3	(2,0,-1)
30.59	2.9229	8.0	(1,0,-2)
31.06	2.8792	1.8	(1,-1,2)
31.41	2.8480	24.5	(3,1,2)
31.63	2.8288	23.7	(2,1,3)
31.89	2.8065	18.9	(3,2,1)
33.68	2.6612	35.4	(2,-1,-1)
33.84	2.6488	23.2	(3,0,1)
34.46	2.6023	21.1	(3,1,0)
34.55	2.5964	22.0	(1,0,3)
34.65	2.5886	19.1	(1,1,-2)
35.02	2.5621	1.2	(3,2,3)

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Energy Properties

Formation Energy/atom

-3.00954

eV/atom

Energy/atom

-8.09034

eV/atom

Energy above Hull

0.0983

eV/atom

Uncorrected Energy

-7.6564

eV/atom

Volume/atom

13.70

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9972

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.158

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0556

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7765

J/mol·K

Ω Parameter

0.2665

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.662%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9445

smaller = more stable mixing

VEC

3.842

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.741

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadroqe aaadzwxc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773052

Reference Citation

The crystal structure and related material properties of Li2Zr2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-773052, 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

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Raw CIF Data

# generated using pymatgen
data_Li2Zr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93796169
_cell_length_b   8.93796169
_cell_length_c   8.90929275
_cell_angle_alpha   60.96585182
_cell_angle_beta   60.96585182
_cell_angle_gamma   62.75402593
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Zr2(PO4)3
_chemical_formula_sum   'Li4 Zr4 P6 O24'
_cell_volume   520.58569092
_cell_formula_units_Z   2
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
  Li  Li0  1  0.17247000  0.30881900  0.95801900  1.0
  Li  Li1  1  0.30881900  0.17247000  0.45801900  1.0
  Li  Li2  1  0.69118100  0.82753000  0.54198100  1.0
  Li  Li3  1  0.82753000  0.69118100  0.04198100  1.0
  Zr  Zr4  1  0.14257600  0.63952600  0.14409400  1.0
  Zr  Zr5  1  0.36047400  0.85742400  0.35590600  1.0
  Zr  Zr6  1  0.63952600  0.14257600  0.64409400  1.0
  Zr  Zr7  1  0.85742400  0.36047400  0.85590600  1.0
  P  P8  1  0.03789300  0.96210700  0.75000000  1.0
  P  P9  1  0.55318200  0.74360600  0.95903700  1.0
  P  P10  1  0.25639400  0.44681800  0.54096300  1.0
  P  P11  1  0.74360600  0.55318200  0.45903700  1.0
  P  P12  1  0.44681800  0.25639400  0.04096300  1.0
  P  P13  1  0.96210700  0.03789300  0.25000000  1.0
  O  O14  1  0.04861900  0.78149800  0.91132400  1.0
  O  O15  1  0.00511300  0.11975100  0.80040900  1.0
  O  O16  1  0.10730800  0.42791400  0.73225200  1.0
  O  O17  1  0.39420000  0.68267200  0.01386300  1.0
  O  O18  1  0.46580600  0.18982200  0.89865700  1.0
  O  O19  1  0.21850200  0.95138100  0.58867600  1.0
  O  O20  1  0.57208600  0.89269200  0.76774800  1.0
  O  O21  1  0.73384400  0.59149300  0.94500100  1.0
  O  O22  1  0.31732800  0.60580000  0.48613700  1.0
  O  O23  1  0.11975100  0.00511300  0.30040900  1.0
  O  O24  1  0.18982200  0.46580600  0.39865700  1.0
  O  O25  1  0.40850700  0.26615600  0.55499900  1.0
  O  O26  1  0.59149300  0.73384400  0.44500100  1.0
  O  O27  1  0.88024900  0.99488700  0.69959100  1.0
  O  O28  1  0.81017800  0.53419400  0.60134300  1.0
  O  O29  1  0.68267200  0.39420000  0.51386300  1.0
  O  O30  1  0.26615600  0.40850700  0.05499900  1.0
  O  O31  1  0.42791400  0.10730800  0.23225200  1.0
  O  O32  1  0.78149800  0.04861900  0.41132400  1.0
  O  O33  1  0.53419400  0.81017800  0.10134300  1.0
  O  O34  1  0.60580000  0.31732800  0.98613700  1.0
  O  O35  1  0.89269200  0.57208600  0.26774800  1.0
  O  O36  1  0.99488700  0.88024900  0.19959100  1.0
  O  O37  1  0.95138100  0.21850200  0.08867600  1.0

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