Li4Co5Te3O16

高熵材料 HEA

MP-ID: mp-781593 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Co5Te3O16

MP-ID

mp-781593

Elements

Sites

Density

4.8895

g/cm³

Volume

326.44

Å³

Cell a

6.1704

Cell b

6.1892

Cell c

9.8632

α Angle

89.63

β Angle

91.73

γ Angle

119.88

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
8.97	9.8582	3.1	(0,0,1)
16.52	5.3663	1.7	(0,1,0)
16.58	5.3477	14.1	(1,0,0)
16.58	5.3473	2.6	(1,-1,0)
18.00	4.9291	100.0	(0,0,2)
18.63	4.7629	31.4	(1,0,-1)
18.71	4.7428	19.3	(1,-1,-1)
18.75	4.7327	17.1	(0,1,-1)
18.91	4.6940	11.7	(0,1,1)
19.05	4.6591	9.2	(1,-1,1)
19.12	4.6408	6.7	(1,0,1)
24.17	3.6817	9.5	(1,0,-2)
24.30	3.6632	7.4	(1,-1,-2)
24.40	3.6480	6.4	(0,1,-2)
24.64	3.6126	3.1	(0,1,2)
24.83	3.5865	2.6	(1,-1,2)
24.94	3.5697	11.7	(1,0,2)
27.14	3.2861	2.0	(0,0,3)
30.21	2.9581	4.8	(1,-2,-1)
30.33	2.9469	5.6	(1,-2,1)
31.51	2.8393	5.4	(1,0,-3)
31.65	2.8266	4.2	(1,-1,-3)
31.79	2.8147	4.2	(0,1,-3)
32.08	2.7903	6.9	(0,1,3)

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Energy Properties

Formation Energy/atom

-1.57678

eV/atom

Energy/atom

-6.28750

eV/atom

Energy above Hull

0.0959

eV/atom

Uncorrected Energy

-5.6024

eV/atom

Volume/atom

11.66

Å³

c/a Ratio

1.5985

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.3242

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1447

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5172

J/mol·K

Ω Parameter

0.9003

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.038%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9450

smaller = more stable mixing

VEC

4.464

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.172

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8257

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzlwj aaadyzxs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781593

Reference Citation

The crystal structure and related material properties of Li4Co5Te3O16 were obtained from the Materials Project database (MP-ID: mp-781593, 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_Li4Co5Te3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17039700
_cell_length_b   6.18917449
_cell_length_c   9.86318450
_cell_angle_alpha   89.62661056
_cell_angle_beta   91.72547457
_cell_angle_gamma   119.87815780
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Co5Te3O16
_chemical_formula_sum   'Li4 Co5 Te3 O16'
_cell_volume   326.44329668
_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  0.67638600  0.33180900  0.13097900  1.0
  Li  Li1  1  0.03922200  0.02081800  0.01174000  1.0
  Li  Li2  1  0.01922100  0.01198500  0.49275400  1.0
  Li  Li3  1  0.35509000  0.67468800  0.59673400  1.0
  Co  Co4  1  0.64466200  0.32932300  0.48048200  1.0
  Co  Co5  1  0.33791300  0.16740500  0.78347300  1.0
  Co  Co6  1  0.29615000  0.65049400  0.02794700  1.0
  Co  Co7  1  0.15937100  0.82479800  0.28694000  1.0
  Co  Co8  1  0.16156000  0.33373400  0.28574500  1.0
  Te  Te9  1  0.83077100  0.66290000  0.78507400  1.0
  Te  Te10  1  0.83251500  0.16938700  0.78341100  1.0
  Te  Te11  1  0.65346200  0.82739900  0.28351800  1.0
  O  O12  1  0.82172800  0.68493700  0.39988000  1.0
  O  O13  1  0.97188900  0.47491000  0.66746000  1.0
  O  O14  1  0.69053300  0.33184700  0.89865500  1.0
  O  O15  1  0.98261100  0.00243700  0.67813700  1.0
  O  O16  1  0.96864700  0.98598000  0.18843300  1.0
  O  O17  1  0.82023500  0.14105000  0.39675800  1.0
  O  O18  1  0.52230700  0.48872000  0.66981600  1.0
  O  O19  1  0.53000100  0.03356300  0.67242400  1.0
  O  O20  1  0.69573600  0.86022500  0.89537200  1.0
  O  O21  1  0.31266900  0.17677500  0.39189800  1.0
  O  O22  1  0.49002400  0.96126500  0.16291500  1.0
  O  O23  1  0.49602000  0.53001600  0.16400200  1.0
  O  O24  1  0.35627400  0.67643100  0.39600700  1.0
  O  O25  1  0.15390200  0.83849000  0.89813200  1.0
  O  O26  1  0.03783200  0.49816500  0.17108300  1.0
  O  O27  1  0.14326700  0.31074600  0.89238900  1.0

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