TlCoO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-756464 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

TlCoO3

MP-ID

mp-756464

Elements

Sites

Density

8.8893

g/cm³

Volume

232.62

Å³

Cell a

5.3941

Cell b

5.4164

Cell c

7.9617

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
19.88	4.4657	1.2	(1,0,1)
22.33	3.9809	17.9	(0,0,2)
23.27	3.8221	27.4	(1,1,0)
25.86	3.4456	9.1	(1,1,1)
32.47	2.7570	100.0	(1,1,2)
33.08	2.7082	19.3	(0,2,0)
33.22	2.6971	23.4	(2,0,0)
35.00	2.5640	5.7	(0,2,1)
38.98	2.3104	3.0	(2,1,1)
40.28	2.2392	9.8	(0,2,2)
40.40	2.2329	11.6	(2,0,2)
41.42	2.1799	4.3	(1,1,3)
45.58	1.9904	13.4	(0,0,4)
47.58	1.9110	19.0	(2,2,0)
48.00	1.8955	3.5	(0,2,3)
49.02	1.8583	6.2	(2,2,1)
51.15	1.7859	1.0	(2,1,3)
51.79	1.7654	7.1	(1,1,4)
53.16	1.7228	4.2	(2,2,2)
53.71	1.7065	3.4	(3,1,0)
54.85	1.6739	10.3	(1,3,1)
55.04	1.6686	1.4	(3,1,1)
57.46	1.6039	9.9	(0,2,4)
57.55	1.6015	11.6	(2,0,4)

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Energy Properties

Formation Energy/atom

-1.07492

eV/atom

Energy/atom

-5.94467

eV/atom

Energy above Hull

0.0903

eV/atom

Uncorrected Energy

-5.2049

eV/atom

Volume/atom

11.63

Å³

c/a Ratio

1.4760

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034390

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

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

1.5964

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.544%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8320

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.484

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.474

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (1)

aaaechde

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756464

Reference Citation

The crystal structure and related material properties of TlCoO3 were obtained from the Materials Project database (MP-ID: mp-756464, 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

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Raw CIF Data

# generated using pymatgen
data_TlCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39412900
_cell_length_b   5.41643900
_cell_length_c   7.96169500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCoO3
_chemical_formula_sum   'Tl4 Co4 O12'
_cell_volume   232.61660943
_cell_formula_units_Z   4
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  0.01507400  0.95584100  0.25000000  1.0
  Tl  Tl1  1  0.48492600  0.45584100  0.25000000  1.0
  Tl  Tl2  1  0.51507400  0.54415900  0.75000000  1.0
  Tl  Tl3  1  0.98492600  0.04415900  0.75000000  1.0
  Co  Co4  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co5  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co6  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co7  1  0.50000000  0.00000000  0.00000000  1.0
  O  O8  1  0.10773700  0.44680000  0.75000000  1.0
  O  O9  1  0.18775500  0.21375500  0.05984500  1.0
  O  O10  1  0.18775500  0.21375500  0.44015500  1.0
  O  O11  1  0.31224500  0.71375500  0.44015500  1.0
  O  O12  1  0.31224500  0.71375500  0.05984500  1.0
  O  O13  1  0.39226300  0.94680000  0.75000000  1.0
  O  O14  1  0.60773700  0.05320000  0.25000000  1.0
  O  O15  1  0.68775500  0.28624500  0.94015500  1.0
  O  O16  1  0.68775500  0.28624500  0.55984500  1.0
  O  O17  1  0.81224500  0.78624500  0.55984500  1.0
  O  O18  1  0.81224500  0.78624500  0.94015500  1.0
  O  O19  1  0.89226300  0.55320000  0.25000000  1.0

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