LiZnCr3(SO4)6

High-Entropy Materials HEA

MP-ID: mp-532759 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiZnCr3(SO4)6

MP-ID

mp-532759

Elements

Sites

Density

2.9863

g/cm³

Volume

894.93

Å³

Cell a

8.8846

Cell b

8.9071

Cell c

17.8211

α Angle

55.53

β Angle

55.54

γ Angle

55.67

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic 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
11.80	7.5007	4.5	(1,1,2)
14.60	6.0682	96.5	(0,1,2)
14.62	6.0589	99.6	(1,0,2)
14.65	6.0445	100.0	(1,1,0)
20.02	4.4350	86.3	(1,1,4)
20.03	4.4337	82.9	(1,2,2)
20.08	4.4214	89.2	(2,1,2)
21.39	4.1540	23.7	(1,-1,0)
21.41	4.1499	22.9	(0,1,-2)
21.43	4.1457	24.4	(1,0,-2)
23.72	3.7504	26.9	(2,2,4)
24.47	3.6383	75.1	(0,2,2)
24.49	3.6347	99.2	(0,1,4)
24.50	3.6331	73.7	(1,0,4)
24.53	3.6295	95.7	(2,0,2)
24.53	3.6293	93.6	(1,2,0)
24.58	3.6221	74.5	(2,1,0)
29.44	3.0341	67.0	(0,2,4)
29.48	3.0295	69.3	(2,0,4)
29.56	3.0223	72.3	(2,2,0)
30.45	2.9358	2.0	(1,0,5)
31.21	2.8659	1.4	(1,1,-3)
32.11	2.7876	56.3	(1,3,4)
32.12	2.7869	40.0	(1,2,6)

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Energy Properties

Formation Energy/atom

-2.00851

eV/atom

Energy/atom

-7.02860

eV/atom

Energy above Hull

0.0096

eV/atom

Uncorrected Energy

-6.3862

eV/atom

Volume/atom

12.78

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.9995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.686

Element Family

Metalloid-Nonmetal

Solute Fraction

0.314

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9748

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1044

J/mol·K

Ω Parameter

0.6792

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.053%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6966

smaller = more stable mixing

VEC

4.657

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.863

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6057

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedbqj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-532759

Reference Citation

The crystal structure and related material properties of LiZnCr3(SO4)6 were obtained from the Materials Project database (MP-ID: mp-532759, 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_LiZnCr3(SO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88456982
_cell_length_b   8.90710700
_cell_length_c   17.82108825
_cell_angle_alpha   55.52645546
_cell_angle_beta   55.54216277
_cell_angle_gamma   55.67376603
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZnCr3(SO4)6
_chemical_formula_sum   'Li2 Zn2 Cr6 S12 O48'
_cell_volume   894.93355853
_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  0.58334700  0.22944500  0.41024300  1.0
  Li  Li1  1  0.81719800  0.57645200  0.61730400  1.0
  Zn  Zn2  1  0.14825200  0.13905500  0.57580400  1.0
  Zn  Zn3  1  0.86433100  0.84190000  0.41474700  1.0
  Cr  Cr4  1  0.15150000  0.15192200  0.07479600  1.0
  Cr  Cr5  1  0.35677800  0.35907700  0.17377100  1.0
  Cr  Cr6  1  0.35400600  0.35039100  0.68160400  1.0
  Cr  Cr7  1  0.64870300  0.65347200  0.31839000  1.0
  Cr  Cr8  1  0.64329600  0.64253300  0.82567300  1.0
  Cr  Cr9  1  0.84819200  0.84499700  0.92495400  1.0
  S  S10  1  0.04837800  0.74629000  0.22505100  1.0
  S  S11  1  0.45935200  0.04863800  0.36925100  1.0
  S  S12  1  0.74831400  0.46108700  0.02167800  1.0
  S  S13  1  0.25863200  0.53474500  0.48200600  1.0
  S  S14  1  0.53665800  0.96154400  0.12423300  1.0
  S  S15  1  0.03785200  0.73969600  0.73573200  1.0
  S  S16  1  0.96301700  0.25502700  0.26543000  1.0
  S  S17  1  0.46251600  0.03743500  0.87608100  1.0
  S  S18  1  0.74595900  0.45996700  0.52035200  1.0
  S  S19  1  0.25211900  0.53771300  0.97736500  1.0
  S  S20  1  0.53165700  0.96165500  0.62899600  1.0
  S  S21  1  0.95620500  0.25174300  0.77213300  1.0
  O  O22  1  0.10633300  0.31353600  0.25018200  1.0
  O  O23  1  0.30023000  0.51135900  0.05186400  1.0
  O  O24  1  0.02069500  0.95442400  0.16020400  1.0
  O  O25  1  0.51182000  0.11539800  0.14444400  1.0
  O  O26  1  0.03764200  0.70438400  0.32029400  1.0
  O  O27  1  0.24427700  0.62096400  0.17706200  1.0
  O  O28  1  0.36714600  0.24485500  0.30468100  1.0
  O  O29  1  0.32459400  0.01178400  0.47110700  1.0
  O  O30  1  0.61598400  0.37579800  0.12001600  1.0
  O  O31  1  0.04898500  0.65662600  0.49774200  1.0
  O  O32  1  0.30544100  0.34271600  0.48453200  1.0
  O  O33  1  0.34406800  0.97828500  0.14004500  1.0
  O  O34  1  0.64067300  0.04910000  0.35716800  1.0
  O  O35  1  0.71683000  0.65201100  0.01424600  1.0
  O  O36  1  0.11032200  0.28898300  0.76226600  1.0
  O  O37  1  0.95347200  0.32555400  0.00910000  1.0
  O  O38  1  0.38238300  0.63393400  0.38421000  1.0
  O  O39  1  0.30082600  0.50781300  0.55907000  1.0
  O  O40  1  0.67499500  0.97999600  0.02250400  1.0
  O  O41  1  0.61644300  0.76599000  0.19257300  1.0
  O  O42  1  0.00844100  0.94282200  0.66944200  1.0
  O  O43  1  0.50966200  0.10237000  0.65731000  1.0
  O  O44  1  0.76019000  0.38595100  0.31030100  1.0
  O  O45  1  0.97443400  0.28606200  0.17100600  1.0
  O  O46  1  0.02009400  0.70809300  0.83220900  1.0
  O  O47  1  0.23602800  0.60720700  0.69446800  1.0
  O  O48  1  0.50818000  0.90108500  0.33670700  1.0
  O  O49  1  0.98636400  0.05345500  0.33465700  1.0
  O  O50  1  0.38167700  0.23338900  0.80890800  1.0
  O  O51  1  0.32511000  0.01667200  0.97815800  1.0
  O  O52  1  0.69156300  0.50426300  0.44322700  1.0
  O  O53  1  0.61335100  0.37131000  0.61815400  1.0
  O  O54  1  0.04712900  0.67438700  0.98961300  1.0
  O  O55  1  0.89568900  0.70366800  0.23603800  1.0
  O  O56  1  0.28156800  0.34670700  0.98579000  1.0
  O  O57  1  0.34353900  0.96994400  0.64872700  1.0
  O  O58  1  0.65517800  0.01980500  0.86023100  1.0
  O  O59  1  0.71945700  0.64284700  0.51970400  1.0
  O  O60  1  0.94878300  0.32399300  0.50617700  1.0
  O  O61  1  0.38576800  0.62136200  0.87888100  1.0
  O  O62  1  0.66349900  0.99248000  0.52494700  1.0
  O  O63  1  0.63490400  0.75889800  0.68953000  1.0
  O  O64  1  0.75946400  0.38387700  0.81625500  1.0
  O  O65  1  0.96872500  0.29752000  0.67449700  1.0
  O  O66  1  0.48616500  0.88496300  0.85503400  1.0
  O  O67  1  0.97725300  0.04641300  0.83622200  1.0
  O  O68  1  0.69984900  0.48738900  0.94704900  1.0
  O  O69  1  0.89151300  0.68377200  0.74985800  1.0

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