BaTl(CoO3)2

High-Entropy Materials HEA

MP-ID: mp-1046815 · Space group: I-4m2 (#119)

Materials Project API

Basic Information

Formula

BaTl(CoO3)2

MP-ID

mp-1046815

Elements

Sites

Density

5.8977

g/cm³

Volume

312.85

Å³

Cell a

23.4004

Cell b

23.4004

Cell c

23.4004

α Angle

171.01

β Angle

171.01

γ Angle

12.73

Space Group

I-4m2

Point Group

-42m

Crystal System

Tetragonal

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
3.80	23.2562	100.0	(1,1,-1)
7.60	11.6281	1.4	(2,2,-2)
15.24	5.8141	1.3	(4,4,-4)
19.08	4.6512	1.3	(5,5,-5)
22.94	3.8760	1.1	(6,6,-6)
24.34	3.6564	1.7	(1,0,0)
26.12	3.4121	1.8	(3,2,-2)
27.78	3.2110	17.1	(4,3,-3)
29.87	2.9910	17.0	(5,4,-4)
30.76	2.9070	5.7	(8,8,-8)
32.31	2.7707	4.2	(6,5,-5)
34.59	2.5935	10.8	(0,0,1)
34.72	2.5840	3.1	(9,9,-9)
34.81	2.5775	6.5	(1,1,0)
35.04	2.5611	1.2	(7,6,-6)
38.00	2.3680	1.7	(8,7,-7)
41.16	2.1931	1.3	(9,8,-8)
46.95	1.9353	6.2	(8,8,-7)
49.72	1.8339	6.4	(1,-1,1)
49.81	1.8305	3.5	(9,9,-8)
49.88	1.8282	1.2	(2,0,0)
51.05	1.7889	1.2	(13,13,-13)
51.61	1.7709	2.0	(12,11,-11)
55.37	1.6592	2.1	(13,12,-12)

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Energy Properties

Formation Energy/atom

-1.11952

eV/atom

Energy/atom

-5.94403

eV/atom

Energy above Hull

0.4870

eV/atom

Uncorrected Energy

-5.2042

eV/atom

Volume/atom

15.64

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9906

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003170

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

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

3.9669

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.097%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9525

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.242

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachopf aaacyzem

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046815

Reference Citation

The crystal structure and related material properties of BaTl(CoO3)2 were obtained from the Materials Project database (MP-ID: mp-1046815, 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_BaTl(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.40037709
_cell_length_b   23.40037709
_cell_length_c   23.40037709
_cell_angle_alpha   171.01032737
_cell_angle_beta   171.01032737
_cell_angle_gamma   12.72642597
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl(CoO3)2
_chemical_formula_sum   'Ba2 Tl2 Co4 O12'
_cell_volume   312.84995615
_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
  Ba  Ba0  1  0.40675700  0.90675700  0.50000000  1.0
  Ba  Ba1  1  0.09324300  0.59324300  0.50000000  1.0
  Tl  Tl2  1  0.97361900  0.47361900  0.50000000  1.0
  Tl  Tl3  1  0.52638100  0.02638100  0.50000000  1.0
  Co  Co4  1  0.78831900  0.28831900  0.50000000  1.0
  Co  Co5  1  0.64177200  0.14177200  0.50000000  1.0
  Co  Co6  1  0.85822800  0.35822800  0.50000000  1.0
  Co  Co7  1  0.71168100  0.21168100  0.50000000  1.0
  O  O8  1  0.63412000  0.63412000  0.00000000  1.0
  O  O9  1  0.78803400  0.78803400  0.00000000  1.0
  O  O10  1  0.48046600  0.98046600  0.50000000  1.0
  O  O11  1  0.21196600  0.21196600  0.00000000  1.0
  O  O12  1  0.01953400  0.51953400  0.50000000  1.0
  O  O13  1  0.36588000  0.36588000  0.00000000  1.0
  O  O14  1  0.86169100  0.86169100  0.00000000  1.0
  O  O15  1  0.57074000  0.07074000  0.50000000  1.0
  O  O16  1  0.13830900  0.13830900  0.00000000  1.0
  O  O17  1  0.28793600  0.28793600  0.00000000  1.0
  O  O18  1  0.71206400  0.71206400  0.00000000  1.0
  O  O19  1  0.92926000  0.42926000  0.50000000  1.0

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