Li4CrTe(WO6)2

High-Entropy Materials HEA

MP-ID: mp-775973 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4CrTe(WO6)2

MP-ID

mp-775973

Elements

Sites

Density

5.9561

g/cm³

Volume

213.85

Å³

Cell a

5.1944

Cell b

5.4681

Cell c

7.5491

α Angle

85.81

β Angle

89.92

γ Angle

89.87

Space Group

Point Group

Crystal System

Triclinic

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
11.75	7.5289	6.7	(0,0,1)
16.25	5.4534	3.7	(0,1,0)
17.07	5.1944	3.1	(1,0,0)
19.39	4.5784	16.8	(0,1,1)
20.76	4.2780	16.0	(1,0,1)
20.79	4.2731	15.6	(1,0,-1)
20.80	4.2707	15.7	(0,1,-1)
23.63	3.7652	99.0	(1,1,0)
23.63	3.7644	100.0	(0,0,2)
23.68	3.7573	98.9	(1,-1,0)
25.91	3.4390	1.4	(1,1,1)
25.97	3.4304	1.4	(1,-1,-1)
27.02	3.3004	1.2	(1,1,-1)
27.80	3.2096	1.1	(0,1,2)
29.28	3.0500	1.0	(1,0,2)
29.32	3.0463	1.0	(1,0,-2)
32.77	2.7333	39.3	(1,1,2)
32.83	2.7276	39.1	(1,-1,-2)
32.85	2.7267	39.3	(0,2,0)
34.53	2.5972	27.0	(2,0,0)
34.55	2.5963	26.8	(1,1,-2)
34.55	2.5959	26.7	(1,-1,2)
35.84	2.5058	1.0	(0,2,-1)
38.37	2.3459	3.2	(0,1,3)

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Energy Properties

Formation Energy/atom

-2.13959

eV/atom

Energy/atom

-7.42579

eV/atom

Energy above Hull

0.0742

eV/atom

Uncorrected Energy

-6.4698

eV/atom

Volume/atom

10.69

Å³

c/a Ratio

1.4533

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9729

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1582

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6294

J/mol·K

Ω Parameter

2.6199

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.421%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0018

smaller = more stable mixing

VEC

3.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.346

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7196

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadxwqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775973

Reference Citation

The crystal structure and related material properties of Li4CrTe(WO6)2 were obtained from the Materials Project database (MP-ID: mp-775973, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li4CrTe(WO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19441700
_cell_length_b   5.46808313
_cell_length_c   7.54905927
_cell_angle_alpha   85.80796442
_cell_angle_beta   89.91940399
_cell_angle_gamma   89.87444986
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4CrTe(WO6)2
_chemical_formula_sum   'Li4 Cr1 Te1 W2 O12'
_cell_volume   213.84540618
_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  0.99803800  0.58993800  0.26684300  1.0
  Li  Li1  1  0.50349100  0.06371100  0.81074100  1.0
  Li  Li2  1  0.00607700  0.56084900  0.79972800  1.0
  Li  Li3  1  0.49144200  0.02088900  0.24112700  1.0
  Cr  Cr4  1  0.99847900  0.00174400  0.99832400  1.0
  Te  Te5  1  0.50258700  0.50684900  0.50497300  1.0
  W  W6  1  0.00453700  0.00740900  0.50132800  1.0
  W  W7  1  0.49735400  0.49929100  0.00309800  1.0
  O  O8  1  0.68871800  0.81460900  0.42605300  1.0
  O  O9  1  0.88069300  0.99537600  0.73775400  1.0
  O  O10  1  0.68463000  0.19431400  0.04805400  1.0
  O  O11  1  0.82912100  0.31277000  0.42962900  1.0
  O  O12  1  0.20932900  0.30228300  0.93534200  1.0
  O  O13  1  0.63421300  0.49203500  0.75073300  1.0
  O  O14  1  0.36879600  0.48601000  0.24788300  1.0
  O  O15  1  0.79813500  0.68647000  0.05045600  1.0
  O  O16  1  0.16852900  0.67519600  0.56015600  1.0
  O  O17  1  0.30324700  0.79079400  0.93820100  1.0
  O  O18  1  0.11166700  0.97829500  0.25770300  1.0
  O  O19  1  0.32091300  0.16356800  0.56307700  1.0

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