Ba2Ca2Ti3Tl2O10

高熵材料 HEA

MP-ID: mp-1046109 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Ca2Ti3Tl2O10

MP-ID

mp-1046109

Elements

Sites

Density

5.8212

g/cm³

Volume

304.42

Å³

Cell a

3.9284

Cell b

3.9313

Cell c

19.8611

α Angle

94.63

β Angle

95.29

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
4.48	19.7115	100.0	(0,0,1)
8.97	9.8558	6.4	(0,0,2)
25.13	3.5438	1.0	(0,1,2)
27.43	3.2514	7.5	(0,1,3)
27.60	3.2322	6.5	(1,0,3)
27.78	3.2117	5.5	(1,0,-4)
27.92	3.1959	4.6	(0,1,-4)
30.27	2.9525	11.7	(0,1,4)
30.46	2.9344	12.0	(1,0,4)
30.67	2.9147	12.4	(1,0,-5)
30.84	2.8992	12.8	(0,1,-5)
31.78	2.8159	4.0	(0,0,7)
32.21	2.7795	12.3	(1,-1,0)
32.23	2.7777	12.3	(1,1,-1)
32.47	2.7573	2.2	(1,1,0)
32.50	2.7553	2.7	(1,-1,-1)
32.57	2.7491	3.7	(1,-1,1)
32.64	2.7438	4.3	(1,1,-2)
36.47	2.4639	6.1	(0,0,8)
41.22	2.1902	3.1	(0,0,9)
46.19	1.9653	6.6	(0,2,-1)
46.22	1.9641	6.0	(2,0,-1)
46.52	1.9521	1.2	(0,2,-2)
48.98	1.8597	2.9	(1,1,7)

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Energy Properties

Formation Energy/atom

-2.79054

eV/atom

Energy/atom

-7.30413

eV/atom

Energy above Hull

0.3334

eV/atom

Uncorrected Energy

-6.9426

eV/atom

Volume/atom

16.02

Å³

c/a Ratio

5.0558

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

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

0.1031

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.337%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0936

smaller = more stable mixing

VEC

3.474

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-66.880

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnnw aaacyiow

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046109

Reference Citation

The crystal structure and related material properties of Ba2Ca2Ti3Tl2O10 were obtained from the Materials Project database (MP-ID: mp-1046109, 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_Ba2Ca2Ti3Tl2O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92836200
_cell_length_b   3.93133752
_cell_length_c   19.86114427
_cell_angle_alpha   94.63053244
_cell_angle_beta   95.28547775
_cell_angle_gamma   90.02952717
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ca2Ti3Tl2O10
_chemical_formula_sum   'Ba2 Ca2 Ti3 Tl2 O10'
_cell_volume   304.41901751
_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  0.22223000  0.12808800  0.31877000  1.0
  Ba  Ba1  1  0.92334900  0.86378800  0.67983900  1.0
  Ca  Ca2  1  0.02700200  0.96341000  0.90744900  1.0
  Ca  Ca3  1  0.11118000  0.03025300  0.09163700  1.0
  Ti  Ti4  1  0.48760300  0.42741100  0.81595100  1.0
  Ti  Ti5  1  0.65633100  0.56653500  0.18314400  1.0
  Ti  Ti6  1  0.56837200  0.49631800  0.99951200  1.0
  Tl  Tl7  1  0.74025600  0.72192900  0.44207400  1.0
  Tl  Tl8  1  0.29730400  0.28329700  0.55699800  1.0
  O  O9  1  0.49486900  0.93660300  0.83784300  1.0
  O  O10  1  0.45031100  0.39232400  0.72534100  1.0
  O  O11  1  0.99503600  0.43652900  0.83768100  1.0
  O  O12  1  0.71649500  0.76098900  0.55979300  1.0
  O  O13  1  0.06812800  0.49618800  0.99941000  1.0
  O  O14  1  0.14344800  0.55746600  0.16082700  1.0
  O  O15  1  0.70189900  0.60065300  0.27355500  1.0
  O  O16  1  0.64350400  0.05782100  0.16160400  1.0
  O  O17  1  0.17451400  0.25700900  0.43972500  1.0
  O  O18  1  0.56804200  0.99638900  0.99981000  1.0

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