Ba2Mg2Tl2Cu3O10

高熵材料 HEA

MP-ID: mp-1046126 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Mg2Tl2Cu3O10

MP-ID

mp-1046126

Elements

Sites

Density

6.7559

g/cm³

Volume

266.11

Å³

Cell a

3.7655

Cell b

3.7985

Cell c

18.7471

α Angle

95.53

β Angle

94.40

γ Angle

89.96

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
4.75	18.6045	100.0	(0,0,1)
9.51	9.3022	4.1	(0,0,2)
14.28	6.2015	3.1	(0,0,3)
19.08	4.6511	2.1	(0,0,4)
26.27	3.3921	6.6	(1,0,2)
26.29	3.3901	9.1	(0,1,2)
26.40	3.3764	11.3	(0,1,-3)
26.80	3.3271	13.1	(1,0,-3)
28.73	3.1075	22.8	(1,0,3)
28.79	3.1008	2.1	(0,0,6)
28.82	3.0978	24.1	(0,1,3)
28.96	3.0832	23.9	(0,1,-4)
29.40	3.0379	22.6	(1,0,-4)
31.76	2.8174	10.2	(1,0,4)
31.92	2.8041	8.0	(0,1,4)
32.08	2.7902	5.9	(0,1,-5)
32.55	2.7508	3.6	(1,0,-5)
33.51	2.6746	28.9	(1,1,-1)
33.52	2.6731	29.7	(1,-1,0)
33.72	2.6578	27.5	(0,0,7)
33.76	2.6551	7.4	(1,1,0)
33.81	2.6510	5.6	(1,-1,1)
33.95	2.6409	2.8	(1,-1,-1)
33.96	2.6397	1.8	(1,1,-2)

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Energy Properties

Formation Energy/atom

-1.77196

eV/atom

Energy/atom

-5.64665

eV/atom

Energy above Hull

0.1137

eV/atom

Uncorrected Energy

-5.2851

eV/atom

Volume/atom

14.01

Å³

c/a Ratio

4.9786

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0171

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

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

3.6392

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.570%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0125

smaller = more stable mixing

VEC

4.579

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.551

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnog aaadaevt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046126

Reference Citation

The crystal structure and related material properties of Ba2Mg2Tl2Cu3O10 were obtained from the Materials Project database (MP-ID: mp-1046126, 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_Ba2Mg2Tl2Cu3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76554400
_cell_length_b   3.79850187
_cell_length_c   18.74711245
_cell_angle_alpha   95.53207790
_cell_angle_beta   94.39564349
_cell_angle_gamma   89.96124976
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Mg2Tl2Cu3O10
_chemical_formula_sum   'Ba2 Mg2 Tl2 Cu3 O10'
_cell_volume   266.10785504
_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  0.83387600  0.89951900  0.72324300  1.0
  Ba  Ba1  1  0.17150800  0.19644300  0.27709900  1.0
  Mg  Mg2  1  0.08643700  0.12626400  0.08724400  1.0
  Mg  Mg3  1  0.93447800  0.00423000  0.91368200  1.0
  Tl  Tl4  1  0.27714900  0.35889800  0.56486800  1.0
  Tl  Tl5  1  0.73043300  0.79937000  0.43584400  1.0
  Cu  Cu6  1  0.62318900  0.64787200  0.15722800  1.0
  Cu  Cu7  1  0.38471700  0.46344300  0.84314300  1.0
  Cu  Cu8  1  0.48269000  0.58959700  0.00016300  1.0
  O  O9  1  0.12977200  0.64741300  0.17254500  1.0
  O  O10  1  0.68833700  0.70840100  0.32292700  1.0
  O  O11  1  0.61417200  0.14067000  0.14247000  1.0
  O  O12  1  0.23527500  0.18643000  0.45087000  1.0
  O  O13  1  0.45140400  0.08028700  0.97949900  1.0
  O  O14  1  0.36797900  0.95590500  0.82827800  1.0
  O  O15  1  0.31797600  0.37110100  0.67782300  1.0
  O  O16  1  0.89017100  0.47400400  0.85984600  1.0
  O  O17  1  0.77109200  0.73165700  0.54987600  1.0
  O  O18  1  0.99138100  0.61741100  0.02238700  1.0

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