Li4Cr3Cu3(TeO8)2

High-Entropy Materials HEA

MP-ID: mp-770549 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Cr3Cu3(TeO8)2

MP-ID

mp-770549

Elements

Sites

Density

4.9337

g/cm³

Volume

298.06

Å³

Cell a

5.9726

Cell b

5.9726

Cell c

9.7665

α Angle

87.20

β Angle

87.20

γ Angle

58.97

Space Group

Point Group

Crystal System

Monoclinic

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
17.08	5.1910	8.7	(1,1,-2,0)
17.33	5.1159	7.3	(1,0,-1,0)
18.20	4.8756	20.7	(0,0,0,2)
18.91	4.6926	39.4	(1,1,-2,1)
19.37	4.5827	98.2	(1,0,-1,1)
19.82	4.4796	100.0	(1,0,-1,-1)
19.82	4.4791	49.3	(1,1,-2,-1)
24.33	3.6577	25.5	(1,1,-2,2)
24.88	3.5792	30.8	(1,0,-1,2)
25.58	3.4817	26.2	(1,0,-1,-2)
25.76	3.4584	15.2	(1,1,-2,-2)
29.96	2.9823	12.4	(2,1,-3,0)
30.41	2.9396	6.0	(1,-1,0,0)
31.65	2.8271	22.1	(1,1,-2,3)
31.79	2.8145	1.0	(1,-1,0,1)
32.22	2.7785	37.8	(1,0,-1,3)
33.06	2.7098	34.0	(1,0,-1,-3)
33.33	2.6879	15.3	(1,1,-2,-3)
34.49	2.6007	47.5	(2,1,-3,2)
34.56	2.5955	9.9	(2,2,-4,0)
35.08	2.5579	24.1	(2,0,-2,0)
35.28	2.5439	18.9	(2,2,-4,1)
35.66	2.5175	42.2	(1,-1,0,2)
36.05	2.4912	29.3	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-1.81114

eV/atom

Energy/atom

-6.60922

eV/atom

Energy above Hull

0.0204

eV/atom

Uncorrected Energy

-6.0025

eV/atom

Volume/atom

10.65

Å³

c/a Ratio

1.6352

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.2517

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.020970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

4.6443

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.999%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9704

smaller = more stable mixing

VEC

4.536

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.193

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzgow aaadyzpr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770549

Reference Citation

The crystal structure and related material properties of Li4Cr3Cu3(TeO8)2 were obtained from the Materials Project database (MP-ID: mp-770549, 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_Li4Cr3Cu3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97263211
_cell_length_b   5.97263211
_cell_length_c   9.76651371
_cell_angle_alpha   87.20187520
_cell_angle_beta   87.20187520
_cell_angle_gamma   58.96833039
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3Cu3(TeO8)2
_chemical_formula_sum   'Li4 Cr3 Cu3 Te2 O16'
_cell_volume   298.06320509
_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  0.66408100  0.66408100  0.91405400  1.0
  Li  Li1  1  0.99800500  0.99800500  0.98722700  1.0
  Li  Li2  1  0.00405500  0.00405500  0.47988600  1.0
  Li  Li3  1  0.34200200  0.34200200  0.41386500  1.0
  Cr  Cr4  1  0.82744500  0.82744500  0.21436500  1.0
  Cr  Cr5  1  0.65945100  0.16757300  0.71266500  1.0
  Cr  Cr6  1  0.16757300  0.65945100  0.71266500  1.0
  Cu  Cu7  1  0.82821800  0.33695700  0.20962200  1.0
  Cu  Cu8  1  0.33695700  0.82821800  0.20962200  1.0
  Cu  Cu9  1  0.16822400  0.16822400  0.71116500  1.0
  Te  Te10  1  0.67159200  0.67159200  0.48451100  1.0
  Te  Te11  1  0.32625700  0.32625700  0.98281500  1.0
  O  O12  1  0.82949500  0.33725300  0.58808100  1.0
  O  O13  1  0.52898900  0.52898900  0.35427800  1.0
  O  O14  1  0.66664100  0.66664100  0.11956700  1.0
  O  O15  1  0.99817500  0.99817500  0.29166600  1.0
  O  O16  1  0.99775500  0.99775500  0.80009000  1.0
  O  O17  1  0.33725300  0.82949500  0.58808100  1.0
  O  O18  1  0.97781200  0.53822900  0.36049500  1.0
  O  O19  1  0.53822900  0.97781200  0.36049500  1.0
  O  O20  1  0.15946400  0.15946400  0.08524900  1.0
  O  O21  1  0.83053200  0.83053200  0.59909700  1.0
  O  O22  1  0.48895800  0.03404900  0.85119600  1.0
  O  O23  1  0.03404900  0.48895800  0.85119600  1.0
  O  O24  1  0.33505800  0.33505800  0.61415800  1.0
  O  O25  1  0.64644400  0.16025600  0.08495200  1.0
  O  O26  1  0.47875100  0.47875100  0.84192100  1.0
  O  O27  1  0.16025600  0.64644400  0.08495200  1.0

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