Li2Cr3TeO8

High-Entropy Materials HEA

MP-ID: mp-778197 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Li2Cr3TeO8

MP-ID

mp-778197

Elements

Sites

Density

4.6508

g/cm³

Volume

303.82

Å³

Cell a

5.9919

Cell b

5.9919

Cell c

9.7715

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
17.09	5.1891	5.4	(1,0,-1,0)
18.16	4.8857	6.9	(0,0,0,2)
19.37	4.5830	100.0	(1,0,-1,1)
25.03	3.5572	30.4	(1,0,-1,2)
29.82	2.9959	8.8	(2,-1,-1,0)
32.45	2.7587	38.2	(1,0,-1,3)
34.57	2.5946	7.0	(2,0,-2,0)
34.57	2.5946	3.5	(2,-2,0,0)
35.14	2.5540	52.0	(2,-1,-1,2)
35.81	2.5077	27.9	(2,0,-2,1)
36.79	2.4429	6.2	(0,0,0,4)
39.32	2.2915	15.1	(2,0,-2,2)
44.65	2.0294	27.6	(2,0,-2,3)
47.27	1.9229	13.7	(3,-1,-2,1)
48.06	1.8933	6.2	(2,-1,-1,4)
49.86	1.8289	4.0	(1,0,-1,5)
50.12	1.8201	10.9	(3,-1,-2,2)
51.37	1.7786	12.5	(2,0,-2,4)
52.94	1.7297	1.7	(3,0,-3,0)
54.62	1.6802	20.0	(3,-1,-2,3)
56.43	1.6305	13.0	(3,0,-3,2)
59.19	1.5610	17.8	(2,0,-2,5)
59.19	1.5610	8.9	(2,-2,0,5)
59.49	1.5539	1.9	(1,0,-1,6)

Get direct link

Energy Properties

Formation Energy/atom

-2.17104

eV/atom

Energy/atom

-7.56418

eV/atom

Energy above Hull

0.0229

eV/atom

Uncorrected Energy

-6.7433

eV/atom

Volume/atom

10.85

Å³

c/a Ratio

1.6308

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0307

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052760

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

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

2.0729

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.999%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9926

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.753

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzlck aaadyxtl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778197

Reference Citation

The crystal structure and related material properties of Li2Cr3TeO8 were obtained from the Materials Project database (MP-ID: mp-778197, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li2Cr3TeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99184973
_cell_length_b   5.99184973
_cell_length_c   9.77148700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999698
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr3TeO8
_chemical_formula_sum   'Li4 Cr6 Te2 O16'
_cell_volume   303.81774029
_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  0.33333300  0.66666700  0.90521100  1.0
  Li  Li1  1  0.00000000  0.00000000  0.99158100  1.0
  Li  Li2  1  0.00000000  0.00000000  0.49158100  1.0
  Li  Li3  1  0.66666700  0.33333300  0.40521100  1.0
  Cr  Cr4  1  0.16969400  0.83030600  0.21496800  1.0
  Cr  Cr5  1  0.16969400  0.33938800  0.21496800  1.0
  Cr  Cr6  1  0.66061200  0.83030600  0.21496800  1.0
  Cr  Cr7  1  0.33938800  0.16969400  0.71496800  1.0
  Cr  Cr8  1  0.83030600  0.66061200  0.71496800  1.0
  Cr  Cr9  1  0.83030600  0.16969400  0.71496800  1.0
  Te  Te10  1  0.33333300  0.66666700  0.48939000  1.0
  Te  Te11  1  0.66666700  0.33333300  0.98939000  1.0
  O  O12  1  0.16019900  0.83980100  0.59670400  1.0
  O  O13  1  0.03304800  0.51652400  0.33805800  1.0
  O  O14  1  0.33333300  0.66666700  0.11031800  1.0
  O  O15  1  0.00000000  0.00000000  0.30819500  1.0
  O  O16  1  0.00000000  0.00000000  0.80819500  1.0
  O  O17  1  0.16019900  0.32039800  0.59670400  1.0
  O  O18  1  0.48347600  0.96695200  0.33805800  1.0
  O  O19  1  0.48347600  0.51652400  0.33805800  1.0
  O  O20  1  0.32039800  0.16019900  0.09670400  1.0
  O  O21  1  0.67960200  0.83980100  0.59670400  1.0
  O  O22  1  0.51652400  0.48347600  0.83805800  1.0
  O  O23  1  0.51652400  0.03304800  0.83805800  1.0
  O  O24  1  0.66666700  0.33333300  0.61031800  1.0
  O  O25  1  0.83980100  0.67960200  0.09670400  1.0
  O  O26  1  0.96695200  0.48347600  0.83805800  1.0
  O  O27  1  0.83980100  0.16019900  0.09670400  1.0

Get direct link