Ba2Tl2Zn2Cu3O10

高熵材料 HEA

MP-ID: mp-1046130 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Tl2Zn2Cu3O10

MP-ID

mp-1046130

Elements

Sites

Density

7.2370

g/cm³

Volume

267.28

Å³

Cell a

3.7561

Cell b

3.7767

Cell c

19.0028

α Angle

95.67

β Angle

94.84

γ Angle

90.03

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
4.69	18.8415	100.0	(0,0,1)
9.39	9.4208	25.6	(0,0,2)
14.10	6.2805	6.9	(0,0,3)
18.84	4.7104	1.4	(0,0,4)
26.36	3.3811	14.1	(1,0,2)
26.39	3.3771	19.0	(0,1,2)
26.40	3.3759	20.7	(0,1,-3)
26.67	3.3421	24.9	(1,0,-3)
28.42	3.1403	9.6	(0,0,6)
28.79	3.1014	47.9	(1,0,3)
28.87	3.0924	52.0	(0,1,3)
28.88	3.0911	55.0	(0,1,-4)
29.19	3.0594	54.3	(1,0,-4)
31.77	2.8162	36.6	(1,0,4)
31.90	2.8051	29.1	(0,1,4)
31.92	2.8038	23.2	(0,1,-5)
32.25	2.7758	15.6	(1,0,-5)
33.29	2.6917	55.2	(0,0,7)
33.64	2.6638	87.6	(1,-1,0)
33.66	2.6624	85.0	(1,1,-1)
33.94	2.6412	9.1	(1,-1,1)
33.96	2.6401	12.9	(1,1,0)
34.04	2.6339	3.6	(1,-1,-1)
34.06	2.6323	2.0	(1,1,-2)

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Energy Properties

Formation Energy/atom

-1.49357

eV/atom

Energy/atom

-5.32924

eV/atom

Energy above Hull

0.1295

eV/atom

Uncorrected Energy

-4.9677

eV/atom

Volume/atom

14.07

Å³

c/a Ratio

5.0592

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2257

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000840

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

4.8050

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.073%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9747

smaller = more stable mixing

VEC

5.632

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.118

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnok aaacxvlr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046130

Reference Citation

The crystal structure and related material properties of Ba2Tl2Zn2Cu3O10 were obtained from the Materials Project database (MP-ID: mp-1046130, 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_Ba2Tl2Zn2Cu3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75612100
_cell_length_b   3.77671252
_cell_length_c   19.00282171
_cell_angle_alpha   95.67402787
_cell_angle_beta   94.83978911
_cell_angle_gamma   90.03008371
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Tl2Zn2Cu3O10
_chemical_formula_sum   'Ba2 Tl2 Zn2 Cu3 O10'
_cell_volume   267.28213472
_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  0.83061700  0.89818500  0.72013000  1.0
  Ba  Ba1  1  0.17064600  0.19495400  0.28037500  1.0
  Tl  Tl2  1  0.27709800  0.35581600  0.56427400  1.0
  Tl  Tl3  1  0.72906100  0.79478800  0.43646300  1.0
  Zn  Zn4  1  0.07787200  0.12872300  0.08642100  1.0
  Zn  Zn5  1  0.93867300  0.01048000  0.91414900  1.0
  Cu  Cu6  1  0.61683100  0.64525100  0.15858800  1.0
  Cu  Cu7  1  0.38506300  0.46704300  0.84197500  1.0
  Cu  Cu8  1  0.48933900  0.58758900  0.00026800  1.0
  O  O9  1  0.12657900  0.64606800  0.17946600  1.0
  O  O10  1  0.68812600  0.70729000  0.32452100  1.0
  O  O11  1  0.60336400  0.13554900  0.13970700  1.0
  O  O12  1  0.23445500  0.19369000  0.45024300  1.0
  O  O13  1  0.46290500  0.07434800  0.97395600  1.0
  O  O14  1  0.36773400  0.95638800  0.82169600  1.0
  O  O15  1  0.31616900  0.37003700  0.67621400  1.0
  O  O16  1  0.89287900  0.48188400  0.86222500  1.0
  O  O17  1  0.77227400  0.74166900  0.55041900  1.0
  O  O18  1  0.00235400  0.60916200  0.02795000  1.0

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