Ba2Tl2Zn2Co3O10

高熵材料 HEA

MP-ID: mp-1046507 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Tl2Zn2Co3O10

MP-ID

mp-1046507

Elements

Sites

Density

6.9532

g/cm³

Volume

274.89

Å³

Cell a

3.8737

Cell b

3.9541

Cell c

18.1066

α Angle

94.70

β Angle

95.94

γ Angle

90.45

Space Group

Point Group

Crystal System

Triclinic

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
4.92	17.9470	100.0	(0,0,1)
9.86	8.9735	22.8	(0,0,2)
14.81	5.9823	6.6	(0,0,3)
19.79	4.4867	1.7	(0,0,4)
23.09	3.8524	1.7	(1,0,0)
23.10	3.8500	1.6	(1,0,-1)
23.90	3.7237	1.3	(0,1,-2)
24.13	3.6884	1.8	(1,0,1)
24.17	3.6821	2.4	(1,0,-2)
25.43	3.5022	17.7	(0,1,2)
26.02	3.4241	29.1	(0,1,-3)
26.11	3.4131	22.3	(1,0,2)
26.17	3.4049	23.4	(1,0,-3)
28.13	3.1717	52.8	(0,1,3)
28.85	3.0951	57.9	(1,0,3)
28.89	3.0909	56.8	(0,1,-4)
28.93	3.0865	57.5	(1,0,-4)
29.87	2.9912	11.0	(0,0,6)
31.44	2.8456	35.1	(0,1,4)
32.17	2.7827	25.1	(1,0,4)
32.23	2.7777	96.0	(1,-1,0)
32.26	2.7747	22.5	(1,0,-5)
32.31	2.7707	14.4	(0,1,-5)
32.49	2.7555	90.7	(1,1,-1)

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Energy Properties

Formation Energy/atom

-1.54320

eV/atom

Energy/atom

-5.85795

eV/atom

Energy above Hull

0.1845

eV/atom

Uncorrected Energy

-5.2377

eV/atom

Volume/atom

14.47

Å³

c/a Ratio

4.6742

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.5011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.526

Element Family

Metalloid-Nonmetal

Solute Fraction

0.474

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3402

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.1424

J/mol·K

Ω Parameter

13.3629

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.134%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9768

smaller = more stable mixing

VEC

5.316

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.456

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachocx aaacxufl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046507

Reference Citation

The crystal structure and related material properties of Ba2Tl2Zn2Co3O10 were obtained from the Materials Project database (MP-ID: mp-1046507, 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_Ba2Tl2Zn2Co3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87369200
_cell_length_b   3.95413864
_cell_length_c   18.10656725
_cell_angle_alpha   94.69894975
_cell_angle_beta   95.93837004
_cell_angle_gamma   90.45492080
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Tl2Zn2Co3O10
_chemical_formula_sum   'Ba2 Tl2 Zn2 Co3 O10'
_cell_volume   274.88723408
_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  0.12113900  0.16228000  0.27601000  1.0
  Ba  Ba1  1  0.83884700  0.82578300  0.72049900  1.0
  Tl  Tl2  1  0.63380600  0.72129400  0.43526600  1.0
  Tl  Tl3  1  0.19536700  0.26926700  0.56391100  1.0
  Zn  Zn4  1  0.85752200  0.89900600  0.91045900  1.0
  Zn  Zn5  1  0.97172700  0.04253900  0.08265100  1.0
  Co  Co6  1  0.38965900  0.37317000  0.84294700  1.0
  Co  Co7  1  0.57087900  0.60812900  0.15463000  1.0
  Co  Co8  1  0.31129300  0.52997100  0.99994000  1.0
  O  O9  1  0.42494000  0.87090400  0.83560300  1.0
  O  O10  1  0.31727400  0.31181600  0.68139900  1.0
  O  O11  1  0.90044300  0.37878500  0.84482100  1.0
  O  O12  1  0.83331700  0.76280500  0.55297800  1.0
  O  O13  1  0.79886600  0.58108700  0.01375200  1.0
  O  O14  1  0.08643700  0.62812500  0.17023000  1.0
  O  O15  1  0.64149600  0.67707200  0.31884400  1.0
  O  O16  1  0.58631800  0.11047500  0.14919400  1.0
  O  O17  1  0.28630300  0.22323300  0.44715400  1.0
  O  O18  1  0.23545400  0.04222300  0.99067200  1.0

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