Ba2Ca2Tl2Cu3O10

高熵材料 HEA

MP-ID: mp-653154 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Ca2Tl2Cu3O10

MP-ID

mp-653154

Elements

Sites

Density

6.5802

g/cm³

Volume

281.18

Å³

Cell a

3.8836

Cell b

3.8990

Cell c

18.7618

α Angle

95.84

β Angle

95.77

γ Angle

89.94

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
4.76	18.5692	100.0	(0,0,1)
9.53	9.2846	3.6	(0,0,2)
14.31	6.1897	3.3	(0,0,3)
19.12	4.6423	3.9	(0,0,4)
25.78	3.4556	7.7	(0,1,2)
25.83	3.4489	9.3	(0,1,-3)
25.86	3.4459	5.6	(1,0,2)
25.92	3.4372	10.9	(1,0,-3)
28.38	3.1453	22.9	(0,1,3)
28.44	3.1384	20.6	(1,0,3)
28.44	3.1383	24.1	(0,1,-4)
28.53	3.1291	24.1	(1,0,-4)
31.53	2.8373	14.7	(0,1,4)
31.59	2.8325	17.1	(1,0,4)
31.61	2.8307	11.5	(0,1,-5)
31.69	2.8237	8.4	(1,0,-5)
32.52	2.7531	35.0	(1,1,-1)
32.56	2.7500	35.8	(1,-1,0)
32.87	2.7248	7.8	(1,1,0)
32.91	2.7218	1.8	(1,1,-2)
32.92	2.7205	5.9	(1,-1,1)
32.93	2.7201	2.9	(1,-1,-1)
33.79	2.6527	21.4	(0,0,7)
35.12	2.5553	1.9	(0,1,5)

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Energy Properties

Formation Energy/atom

-1.92729

eV/atom

Energy/atom

-5.84146

eV/atom

Energy above Hull

0.0171

eV/atom

Uncorrected Energy

-5.4799

eV/atom

Volume/atom

14.80

Å³

c/a Ratio

4.8310

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

2.1774

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.760%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0548

smaller = more stable mixing

VEC

4.579

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.695

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachmap aaaeghvw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-653154

Reference Citation

The crystal structure and related material properties of Ba2Ca2Tl2Cu3O10 were obtained from the Materials Project database (MP-ID: mp-653154, 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_Ba2Ca2Tl2Cu3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88359700
_cell_length_b   3.89897249
_cell_length_c   18.76179861
_cell_angle_alpha   95.83644012
_cell_angle_beta   95.77023244
_cell_angle_gamma   89.93529747
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ca2Tl2Cu3O10
_chemical_formula_sum   'Ba2 Ca2 Tl2 Cu3 O10'
_cell_volume   281.17531968
_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  0.83090100  0.90223000  0.71836300  1.0
  Ba  Ba1  1  0.17453400  0.20517000  0.28271300  1.0
  Ca  Ca2  1  0.06967100  0.12622100  0.08982000  1.0
  Ca  Ca3  1  0.92965700  0.01463100  0.91156800  1.0
  Tl  Tl4  1  0.27672500  0.35385700  0.56273700  1.0
  Tl  Tl5  1  0.73047700  0.79561900  0.43802500  1.0
  Cu  Cu6  1  0.62052100  0.66045200  0.17251300  1.0
  Cu  Cu7  1  0.38150100  0.46492300  0.82868400  1.0
  Cu  Cu8  1  0.48713800  0.58018300  0.00006400  1.0
  O  O9  1  0.12334800  0.66184700  0.17746300  1.0
  O  O10  1  0.69392900  0.71381300  0.32686300  1.0
  O  O11  1  0.61710600  0.15891400  0.16965800  1.0
  O  O12  1  0.23456700  0.17338200  0.45089300  1.0
  O  O13  1  0.47649800  0.07785800  0.99341900  1.0
  O  O14  1  0.37810700  0.96199900  0.82320900  1.0
  O  O15  1  0.31350800  0.37212100  0.67381300  1.0
  O  O16  1  0.88284300  0.46878700  0.83211800  1.0
  O  O17  1  0.77131100  0.71924500  0.54964900  1.0
  O  O18  1  0.98969400  0.58765900  0.00746700  1.0

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