Ba2Ti3Tl2Zn2O10

高熵材料 HEA

MP-ID: mp-1046267 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Ti3Tl2Zn2O10

MP-ID

mp-1046267

Elements

Sites

Density

6.2145

g/cm³

Volume

298.69

Å³

Cell a

3.8671

Cell b

3.8799

Cell c

19.9629

α Angle

92.72

β Angle

93.29

γ Angle

90.00

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
4.44	19.9075	100.0	(0,0,1)
8.88	9.9538	10.3	(0,0,2)
17.82	4.9769	1.1	(0,0,4)
25.05	3.5547	1.3	(0,1,2)
25.22	3.5318	1.1	(1,0,2)
27.19	3.2793	4.3	(0,1,3)
27.39	3.2568	5.1	(1,0,3)
28.43	3.1391	8.4	(1,0,-4)
28.51	3.1308	9.4	(0,1,-4)
29.89	2.9896	22.0	(0,1,4)
30.10	2.9691	21.7	(1,0,4)
31.33	2.8548	15.6	(1,0,-5)
31.44	2.8456	14.6	(0,1,-5)
31.46	2.8439	6.0	(0,0,7)
32.70	2.7388	18.9	(1,-1,0)
32.76	2.7336	17.3	(1,1,-1)
32.79	2.7315	6.1	(1,1,0)
32.98	2.7159	4.0	(1,-1,-1)
33.05	2.7106	2.7	(1,-1,1)
33.37	2.6854	1.9	(1,1,-2)
36.09	2.4884	6.0	(0,0,8)
40.79	2.2120	5.7	(0,0,9)
44.50	2.0361	1.1	(1,1,6)
46.89	1.9377	2.8	(0,2,0)

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Energy Properties

Formation Energy/atom

-2.36018

eV/atom

Energy/atom

-6.79525

eV/atom

Energy above Hull

0.4231

eV/atom

Uncorrected Energy

-6.4337

eV/atom

Volume/atom

15.72

Å³

c/a Ratio

5.1622

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2622

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000880

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

0.0938

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.143%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0203

smaller = more stable mixing

VEC

4.526

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-68.189

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachnuh aaadrwjq aaadzczc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046267

Reference Citation

The crystal structure and related material properties of Ba2Ti3Tl2Zn2O10 were obtained from the Materials Project database (MP-ID: mp-1046267, 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_Ba2Ti3Tl2Zn2O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86713400
_cell_length_b   3.87986401
_cell_length_c   19.96293798
_cell_angle_alpha   92.72144125
_cell_angle_beta   93.28805468
_cell_angle_gamma   89.99587988
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ti3Tl2Zn2O10
_chemical_formula_sum   'Ba2 Ti3 Tl2 Zn2 O10'
_cell_volume   298.69161916
_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  0.11347500  0.17005900  0.32097300  1.0
  Ba  Ba1  1  0.77877300  0.81561600  0.67672500  1.0
  Ti  Ti2  1  0.33722600  0.33825400  0.82043100  1.0
  Ti  Ti3  1  0.57444800  0.61347200  0.17828100  1.0
  Ti  Ti4  1  0.35774500  0.58737100  0.00170400  1.0
  Tl  Tl5  1  0.70745400  0.72360500  0.43986300  1.0
  Tl  Tl6  1  0.25217300  0.26500700  0.55769700  1.0
  Zn  Zn7  1  0.86273600  0.85725600  0.89510500  1.0
  Zn  Zn8  1  0.04270500  0.09218700  0.10315300  1.0
  O  O9  1  0.35154600  0.84164600  0.84509800  1.0
  O  O10  1  0.30775800  0.33110900  0.73117700  1.0
  O  O11  1  0.84579900  0.32184300  0.84266700  1.0
  O  O12  1  0.80680800  0.74929100  0.55406100  1.0
  O  O13  1  0.82784300  0.62084300  0.98118700  1.0
  O  O14  1  0.07159700  0.60311800  0.15161200  1.0
  O  O15  1  0.57909700  0.63637000  0.26771800  1.0
  O  O16  1  0.59593700  0.10776500  0.15902300  1.0
  O  O17  1  0.27473600  0.23606800  0.44322100  1.0
  O  O18  1  0.31323300  0.10708200  0.02127100  1.0

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