Ba2Mg3Tl2(CoO3)4

High-Entropy Materials HEA

MP-ID: mp-1046344 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ba2Mg3Tl2(CoO3)4

MP-ID

mp-1046344

Elements

Sites

Density

6.5119

g/cm³

Volume

301.93

Å³

Cell a

21.1879

Cell b

21.1879

Cell c

21.1879

α Angle

169.74

β Angle

169.74

γ Angle

14.53

Space Group

I4/mmm

Point Group

4/mmm

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
4.20	21.0177	100.0	(1,1,-1)
8.41	10.5089	4.7	(2,2,-2)
16.87	5.2544	1.0	(4,4,-4)
23.57	3.7749	1.6	(1,0,0)
25.78	3.4553	7.2	(3,2,-2)
27.83	3.2052	44.9	(4,3,-3)
30.37	2.9431	41.7	(5,4,-4)
33.29	2.6910	7.3	(6,5,-5)
33.43	2.6801	38.1	(0,0,1)
33.71	2.6586	13.7	(1,1,0)
34.13	2.6272	18.6	(8,8,-8)
34.54	2.5970	1.3	(2,2,-1)
36.53	2.4599	3.9	(7,6,-6)
38.55	2.3353	3.5	(9,9,-9)
39.89	2.2598	1.1	(5,5,-4)
40.01	2.2533	8.2	(8,7,-7)
45.36	1.9994	6.0	(7,7,-6)
48.01	1.8951	21.9	(1,-1,1)
48.21	1.8875	1.9	(2,0,0)
48.52	1.8761	16.3	(8,8,-7)
51.93	1.7607	6.9	(9,9,-8)
55.29	1.6616	1.9	(3,2,-1)
55.85	1.6462	6.1	(12,11,-11)
56.40	1.6313	13.1	(4,3,-2)

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Energy Properties

Formation Energy/atom

-1.61581

eV/atom

Energy/atom

-6.02370

eV/atom

Energy above Hull

0.4004

eV/atom

Uncorrected Energy

-5.3804

eV/atom

Volume/atom

13.13

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0277

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.522

Element Family

Metalloid-Nonmetal

Solute Fraction

0.478

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3341

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0916

J/mol·K

Ω Parameter

2.7986

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.443%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0026

smaller = more stable mixing

VEC

4.348

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.353

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnxy aaacyrgn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046344

Reference Citation

The crystal structure and related material properties of Ba2Mg3Tl2(CoO3)4 were obtained from the Materials Project database (MP-ID: mp-1046344, 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_Ba2Mg3Tl2(CoO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.18790611
_cell_length_b   21.18790611
_cell_length_c   21.18790611
_cell_angle_alpha   169.73689289
_cell_angle_beta   169.73689289
_cell_angle_gamma   14.53376282
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Mg3Tl2(CoO3)4
_chemical_formula_sum   'Ba2 Mg3 Tl2 Co4 O12'
_cell_volume   301.93439307
_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
  Ba  Ba0  1  0.15501400  0.15501400  0.00000000  1.0
  Ba  Ba1  1  0.84498600  0.84498600  0.00000000  1.0
  Mg  Mg2  1  0.07312800  0.07312800  0.00000000  1.0
  Mg  Mg3  1  0.92687200  0.92687200  0.00000000  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.00000000  1.0
  Tl  Tl5  1  0.72183100  0.72183100  0.00000000  1.0
  Tl  Tl6  1  0.27816900  0.27816900  0.00000000  1.0
  Co  Co7  1  0.53469800  0.53469800  0.00000000  1.0
  Co  Co8  1  0.39823900  0.39823900  0.00000000  1.0
  Co  Co9  1  0.60176100  0.60176100  0.00000000  1.0
  Co  Co10  1  0.46530200  0.46530200  0.00000000  1.0
  O  O11  1  0.89839200  0.39839200  0.50000000  1.0
  O  O12  1  0.03384000  0.53384000  0.50000000  1.0
  O  O13  1  0.22573300  0.22573300  0.00000000  1.0
  O  O14  1  0.46616000  0.96616000  0.50000000  1.0
  O  O15  1  0.77426700  0.77426700  0.00000000  1.0
  O  O16  1  0.60160800  0.10160800  0.50000000  1.0
  O  O17  1  0.10160800  0.60160800  0.50000000  1.0
  O  O18  1  0.32944200  0.32944200  0.00000000  1.0
  O  O19  1  0.39839200  0.89839200  0.50000000  1.0
  O  O20  1  0.53384000  0.03384000  0.50000000  1.0
  O  O21  1  0.96616000  0.46616000  0.50000000  1.0
  O  O22  1  0.67055800  0.67055800  0.00000000  1.0

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