Ba2Tl2Zn3(CoO3)4

High-Entropy Materials HEA

MP-ID: mp-1048339 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ba2Tl2Zn3(CoO3)4

MP-ID

mp-1048339

Elements

Sites

Density

7.1082

g/cm³

Volume

305.41

Å³

Cell a

3.8184

Cell b

3.8184

Cell c

21.1207

α Angle

95.19

β Angle

95.19

γ Angle

90.00

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
4.22	20.9474	46.0	(0,0,1)
8.44	10.4737	15.1	(0,0,2)
12.68	6.9825	6.5	(0,0,3)
16.93	5.2369	1.0	(0,0,4)
25.64	3.4746	9.0	(0,1,2)
25.64	3.4746	9.0	(1,0,-3)
27.71	3.2190	85.0	(1,0,3)
29.86	2.9925	6.4	(0,0,7)
30.27	2.9522	37.9	(0,1,4)
30.27	2.9522	37.9	(1,0,-5)
33.18	2.7000	100.0	(1,1,-1)
33.22	2.6965	15.1	(1,0,5)
33.46	2.6778	6.8	(1,1,0)
33.46	2.6778	6.8	(1,-1,1)
34.25	2.6184	27.7	(0,0,8)
34.30	2.6145	3.9	(1,1,1)
36.48	2.4628	14.8	(1,0,6)
38.69	2.3275	4.9	(0,0,9)
39.72	2.2695	2.0	(1,1,4)
39.99	2.2543	17.3	(0,1,7)
39.99	2.2543	17.3	(1,0,-8)
45.23	2.0046	19.4	(1,1,6)
45.23	2.0046	6.5	(1,-1,7)
47.63	1.9092	27.3	(0,2,-1)

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Energy Properties

Formation Energy/atom

-1.38400

eV/atom

Energy/atom

-5.74354

eV/atom

Energy above Hull

0.3111

eV/atom

Uncorrected Energy

-5.1002

eV/atom

Volume/atom

13.28

Å³

c/a Ratio

5.5314

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.7330

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031870

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

21.6131

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.539%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9549

smaller = more stable mixing

VEC

5.652

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.289

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachqwq aaadytyc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048339

Reference Citation

The crystal structure and related material properties of Ba2Tl2Zn3(CoO3)4 were obtained from the Materials Project database (MP-ID: mp-1048339, 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_Ba2Tl2Zn3(CoO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81837131
_cell_length_b   3.81837199
_cell_length_c   21.12073436
_cell_angle_alpha   95.18626879
_cell_angle_beta   95.18626979
_cell_angle_gamma   89.99998999
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Tl2Zn3(CoO3)4
_chemical_formula_sum   'Ba2 Tl2 Zn3 Co4 O12'
_cell_volume   305.41294866
_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  0.15294200  0.15294200  0.30588400  1.0
  Ba  Ba1  1  0.84705800  0.84705800  0.69411600  1.0
  Tl  Tl2  1  0.72209500  0.72209500  0.44419100  1.0
  Tl  Tl3  1  0.27790500  0.27790500  0.55580900  1.0
  Zn  Zn4  1  0.07150100  0.07150100  0.14300100  1.0
  Zn  Zn5  1  0.92849900  0.92849900  0.85699900  1.0
  Zn  Zn6  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co7  1  0.53503800  0.53503800  0.07007500  1.0
  Co  Co8  1  0.40210300  0.40210300  0.80420700  1.0
  Co  Co9  1  0.59789700  0.59789700  0.19579300  1.0
  Co  Co10  1  0.46496200  0.46496200  0.92992500  1.0
  O  O11  1  0.39708200  0.89708200  0.79416400  1.0
  O  O12  1  0.53372500  0.03372500  0.06745200  1.0
  O  O13  1  0.22689400  0.22689400  0.45378900  1.0
  O  O14  1  0.96627500  0.46627500  0.93254800  1.0
  O  O15  1  0.77310600  0.77310600  0.54621100  1.0
  O  O16  1  0.10291800  0.60291800  0.20583600  1.0
  O  O17  1  0.60291800  0.10291800  0.20583600  1.0
  O  O18  1  0.32764000  0.32764000  0.65528000  1.0
  O  O19  1  0.89708200  0.39708200  0.79416400  1.0
  O  O20  1  0.03372500  0.53372500  0.06745200  1.0
  O  O21  1  0.46627500  0.96627500  0.93254800  1.0
  O  O22  1  0.67236000  0.67236000  0.34472000  1.0

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