Tl3Co3O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-772043 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Tl3Co3O8

MP-ID

mp-772043

Elements

Sites

Density

8.6232

g/cm³

Volume

353.53

Å³

Cell a

5.5903

Cell b

11.3317

Cell c

5.5809

α Angle

90.13

β Angle

90.01

γ Angle

90.04

Space Group

P2_1

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
7.80	11.3317	6.5	(0,1,0)
15.64	5.6658	4.8	(0,2,0)
15.88	5.5809	1.2	(0,0,1)
22.51	3.9498	60.9	(1,0,-1)
22.51	3.9494	61.0	(1,0,1)
23.55	3.7772	60.6	(0,3,0)
23.84	3.7318	3.6	(1,-1,1)
23.85	3.7310	3.5	(1,1,-1)
23.87	3.7284	3.5	(1,-1,-1)
23.88	3.7269	3.5	(1,1,1)
27.50	3.2432	8.2	(1,-2,1)
27.51	3.2419	8.3	(1,2,-1)
27.54	3.2385	8.4	(1,-2,-1)
27.56	3.2368	8.7	(1,2,1)
28.50	3.1314	2.9	(0,3,-1)
28.57	3.1248	3.1	(0,3,1)
31.58	2.8329	2.8	(0,4,0)
32.02	2.7951	85.5	(2,0,0)
32.08	2.7904	100.0	(0,0,2)
32.77	2.7326	87.5	(1,-3,1)
32.79	2.7314	86.9	(1,3,-1)
32.83	2.7283	87.4	(1,-3,-1)
32.84	2.7269	86.8	(1,3,1)
33.00	2.7142	7.8	(2,-1,0)

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Energy Properties

Formation Energy/atom

-1.11102

eV/atom

Energy/atom

-5.97519

eV/atom

Energy above Hull

0.0736

eV/atom

Uncorrected Energy

-5.2316

eV/atom

Volume/atom

12.63

Å³

c/a Ratio

0.9983

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9980

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.005650

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

0.9800

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1475

J/mol·K

Ω Parameter

1.5253

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.911%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8407

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.851

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8920

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaabuhxm aaadqrwj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772043

Reference Citation

The crystal structure and related material properties of Tl3Co3O8 were obtained from the Materials Project database (MP-ID: mp-772043, 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_Tl3Co3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59026534
_cell_length_b   11.33167788
_cell_length_c   5.58089506
_cell_angle_alpha   90.13084938
_cell_angle_beta   90.00543966
_cell_angle_gamma   90.03993314
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Co3O8
_chemical_formula_sum   'Tl6 Co6 O16'
_cell_volume   353.53242998
_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
  Tl  Tl0  1  0.79929300  0.50210600  0.27172000  1.0
  Tl  Tl1  1  0.29966700  0.49839900  0.72828900  1.0
  Tl  Tl2  1  0.70071400  0.17957600  0.26781900  1.0
  Tl  Tl3  1  0.20094600  0.82020800  0.73201400  1.0
  Tl  Tl4  1  0.69676000  0.82108000  0.26427800  1.0
  Tl  Tl5  1  0.19758300  0.17885900  0.73527700  1.0
  Co  Co6  1  0.69265600  0.99748700  0.80067600  1.0
  Co  Co7  1  0.24974200  0.67091000  0.24136600  1.0
  Co  Co8  1  0.75021800  0.32960000  0.75944000  1.0
  Co  Co9  1  0.19241300  0.00256100  0.19867100  1.0
  Co  Co10  1  0.24869300  0.33441700  0.23547700  1.0
  Co  Co11  1  0.74870000  0.66671200  0.76413700  1.0
  O  O12  1  0.95964600  0.27903900  0.05159400  1.0
  O  O13  1  0.45920600  0.72074000  0.94937200  1.0
  O  O14  1  0.45213100  0.28350200  0.95345700  1.0
  O  O15  1  0.95212200  0.71661900  0.04660700  1.0
  O  O16  1  0.83955400  0.99954000  0.12920500  1.0
  O  O17  1  0.33963900  0.99982200  0.87066600  1.0
  O  O18  1  0.18524500  0.49572800  0.13329400  1.0
  O  O19  1  0.68602600  0.50469400  0.86609600  1.0
  O  O20  1  0.30481700  0.15046000  0.35010900  1.0
  O  O21  1  0.80168100  0.84827400  0.65215100  1.0
  O  O22  1  0.30347900  0.85603500  0.35041500  1.0
  O  O23  1  0.80513100  0.14360100  0.64877200  1.0
  O  O24  1  0.55121200  0.36744900  0.43722800  1.0
  O  O25  1  0.05132700  0.63250000  0.56161200  1.0
  O  O26  1  0.05937900  0.36482600  0.55122800  1.0
  O  O27  1  0.55842200  0.63525600  0.44902900  1.0

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