Li9Cr3(WO4)7

High-Entropy Materials HEA

MP-ID: mp-778229 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Li9Cr3(WO4)7

MP-ID

mp-778229

Elements

Sites

Density

5.2820

g/cm³

Volume

614.07

Å³

Cell a

8.5000

Cell b

8.5000

Cell c

8.5000

α Angle

89.62

β Angle

89.62

γ Angle

89.62

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

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
10.41	8.4996	100.0	(1,0,0)
14.69	6.0299	1.3	(1,1,0)
17.96	4.9397	61.8	(1,1,1)
18.12	4.8965	78.4	(1,1,-1)
20.90	4.2498	9.1	(0,0,2)
20.90	4.2498	18.3	(2,0,0)
23.34	3.8111	20.5	(2,1,0)
23.47	3.7912	10.7	(2,0,-1)
25.53	3.4891	19.1	(2,1,1)
25.70	3.4662	41.1	(2,1,-1)
25.76	3.4586	27.6	(2,-1,-1)
29.63	3.0150	10.3	(2,2,0)
29.83	2.9953	20.4	(2,0,-2)
29.83	2.9953	10.2	(2,-2,0)
31.39	2.8499	16.0	(2,2,1)
31.58	2.8332	61.3	(3,0,0)
31.67	2.8250	33.0	(2,1,-2)
33.27	2.6931	7.4	(1,0,3)
33.27	2.6931	14.8	(3,1,0)
33.40	2.6825	8.3	(1,0,-3)
33.40	2.6825	16.6	(3,0,-1)
34.86	2.5735	7.2	(3,1,1)
35.04	2.5612	10.4	(3,1,-1)
35.12	2.5551	1.3	(1,1,-3)

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Energy Properties

Formation Energy/atom

-2.21154

eV/atom

Energy/atom

-8.07088

eV/atom

Energy above Hull

0.1079

eV/atom

Uncorrected Energy

-6.8730

eV/atom

Volume/atom

13.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.596

Element Family

Metalloid-Nonmetal

Solute Fraction

0.404

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0843

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0150

J/mol·K

Ω Parameter

2.3065

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.098%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9894

smaller = more stable mixing

VEC

3.851

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.162

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7822

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzkgk aaadrnjp aaaeedrh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778229

Reference Citation

The crystal structure and related material properties of Li9Cr3(WO4)7 were obtained from the Materials Project database (MP-ID: mp-778229, 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_Li9Cr3(WO4)7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49995135
_cell_length_b   8.49995135
_cell_length_c   8.49995199
_cell_angle_alpha   89.62176551
_cell_angle_beta   89.62176551
_cell_angle_gamma   89.62176579
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li9Cr3(WO4)7
_chemical_formula_sum   'Li9 Cr3 W7 O28'
_cell_volume   614.07453412
_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
  Li  Li0  1  0.90748800  0.34884800  0.64454800  1.0
  Li  Li1  1  0.90748800  0.64454800  0.34884800  1.0
  Li  Li2  1  0.64454800  0.34884800  0.90748800  1.0
  Li  Li3  1  0.64454800  0.90748800  0.34884800  1.0
  Li  Li4  1  0.35853600  0.09329700  0.35853600  1.0
  Li  Li5  1  0.35853600  0.35853600  0.09329700  1.0
  Li  Li6  1  0.34884800  0.64454800  0.90748800  1.0
  Li  Li7  1  0.34884800  0.90748800  0.64454800  1.0
  Li  Li8  1  0.09329700  0.35853600  0.35853600  1.0
  Cr  Cr9  1  0.62550200  0.10585600  0.62550200  1.0
  Cr  Cr10  1  0.62550200  0.62550200  0.10585600  1.0
  Cr  Cr11  1  0.10585600  0.62550200  0.62550200  1.0
  W  W12  1  0.64816600  0.36156800  0.36156800  1.0
  W  W13  1  0.64260400  0.64260400  0.64260400  1.0
  W  W14  1  0.36156800  0.36156800  0.64816600  1.0
  W  W15  1  0.36156800  0.64816600  0.36156800  1.0
  W  W16  1  0.99826000  0.99826000  0.49906000  1.0
  W  W17  1  0.99826000  0.49906000  0.99826000  1.0
  W  W18  1  0.49906000  0.99826000  0.99826000  1.0
  O  O19  1  0.85917300  0.38429600  0.38429600  1.0
  O  O20  1  0.85690500  0.61970200  0.61970200  1.0
  O  O21  1  0.86631800  0.11752600  0.62235900  1.0
  O  O22  1  0.86631800  0.62235900  0.11752600  1.0
  O  O23  1  0.87976100  0.37347900  0.87976100  1.0
  O  O24  1  0.87976100  0.87976100  0.37347900  1.0
  O  O25  1  0.62235900  0.11752600  0.86631800  1.0
  O  O26  1  0.62235900  0.86631800  0.11752600  1.0
  O  O27  1  0.61803100  0.38607700  0.61803100  1.0
  O  O28  1  0.61803100  0.61803100  0.38607700  1.0
  O  O29  1  0.61927300  0.13603800  0.39269000  1.0
  O  O30  1  0.61927300  0.39269000  0.13603800  1.0
  O  O31  1  0.61970200  0.61970200  0.85690500  1.0
  O  O32  1  0.61970200  0.85690500  0.61970200  1.0
  O  O33  1  0.39269000  0.13603800  0.61927300  1.0
  O  O34  1  0.39269000  0.61927300  0.13603800  1.0
  O  O35  1  0.38429600  0.38429600  0.85917300  1.0
  O  O36  1  0.38429600  0.85917300  0.38429600  1.0
  O  O37  1  0.39996200  0.39996200  0.39996200  1.0
  O  O38  1  0.38607700  0.61803100  0.61803100  1.0
  O  O39  1  0.38503100  0.12445200  0.12445200  1.0
  O  O40  1  0.37347900  0.87976100  0.87976100  1.0
  O  O41  1  0.12445200  0.12445200  0.38503100  1.0
  O  O42  1  0.12445200  0.38503100  0.12445200  1.0
  O  O43  1  0.11752600  0.62235900  0.86631800  1.0
  O  O44  1  0.11752600  0.86631800  0.62235900  1.0
  O  O45  1  0.13603800  0.39269000  0.61927300  1.0
  O  O46  1  0.13603800  0.61927300  0.39269000  1.0

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