Ba2Tl2Zn2Sn3O10

High-Entropy Materials HEA

MP-ID: mp-1046194 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Tl2Zn2Sn3O10

MP-ID

mp-1046194

Elements

Sites

Density

6.5567

g/cm³

Volume

336.93

Å³

Cell a

4.1192

Cell b

4.3127

Cell c

19.0935

α Angle

86.90

β Angle

84.17

γ Angle

89.07

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
4.66	18.9685	30.9	(0,0,1)
9.32	9.4842	19.9	(0,0,2)
14.01	6.3228	14.8	(0,0,3)
18.71	4.7421	5.2	(0,0,4)
20.63	4.3061	1.3	(0,1,0)
20.91	4.2479	3.3	(0,1,1)
21.40	4.1523	1.4	(0,1,-1)
21.69	4.0977	3.8	(1,0,0)
21.72	4.0913	10.2	(1,0,1)
22.22	4.0011	3.7	(0,1,2)
22.66	3.9245	2.3	(1,0,-1)
23.13	3.8454	3.4	(0,1,-2)
24.39	3.6497	5.0	(0,1,3)
24.52	3.6307	8.4	(1,0,-2)
24.67	3.6087	6.7	(1,0,3)
25.64	3.4750	29.1	(0,1,-3)
27.10	3.2906	34.2	(1,0,-3)
27.23	3.2749	40.3	(0,1,4)
27.29	3.2678	40.4	(1,0,4)
28.23	3.1614	3.6	(0,0,6)
28.73	3.1075	81.5	(0,1,-4)
29.79	2.9993	100.0	(1,1,1)
29.94	2.9845	9.3	(1,1,0)
30.23	2.9566	55.5	(1,0,-4)

Get direct link

Energy Properties

Formation Energy/atom

-1.71004

eV/atom

Energy/atom

-5.53155

eV/atom

Energy above Hull

0.3616

eV/atom

Uncorrected Energy

-5.1700

eV/atom

Volume/atom

17.73

Å³

c/a Ratio

4.6352

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.526

Element Family

Metalloid-Nonmetal

Solute Fraction

0.474

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

19.3533

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.251%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9686

smaller = more stable mixing

VEC

4.526

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.200

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnre aaadyxgk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046194

Reference Citation

The crystal structure and related material properties of Ba2Tl2Zn2Sn3O10 were obtained from the Materials Project database (MP-ID: mp-1046194, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ba2Tl2Zn2Sn3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11919600
_cell_length_b   4.31268614
_cell_length_c   19.09348637
_cell_angle_alpha   86.90271123
_cell_angle_beta   84.17281706
_cell_angle_gamma   89.07489710
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Tl2Zn2Sn3O10
_chemical_formula_sum   'Ba2 Tl2 Zn2 Sn3 O10'
_cell_volume   336.92691268
_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  0.21945500  0.15567400  0.69932600  1.0
  Ba  Ba1  1  0.91382700  0.81883600  0.30402500  1.0
  Tl  Tl2  1  0.88335600  0.71980600  0.54675600  1.0
  Tl  Tl3  1  0.38322600  0.26721100  0.44248300  1.0
  Zn  Zn4  1  0.94820300  0.93499500  0.09160300  1.0
  Zn  Zn5  1  0.98117100  0.02940000  0.90621800  1.0
  Sn  Sn6  1  0.46674700  0.33524900  0.17955100  1.0
  Sn  Sn7  1  0.64081900  0.62540500  0.82190800  1.0
  Sn  Sn8  1  0.58273400  0.57482600  0.98309300  1.0
  O  O9  1  0.51569400  0.81952800  0.15629700  1.0
  O  O10  1  0.41034300  0.32241800  0.28582000  1.0
  O  O11  1  0.98056500  0.25598300  0.16222200  1.0
  O  O12  1  0.74248400  0.77557800  0.43237200  1.0
  O  O13  1  0.10761400  0.62012600  0.02737900  1.0
  O  O14  1  0.13767000  0.67326400  0.84699700  1.0
  O  O15  1  0.65864100  0.64759600  0.71739900  1.0
  O  O16  1  0.69672900  0.13796300  0.82825500  1.0
  O  O17  1  0.99625000  0.20650500  0.57914100  1.0
  O  O18  1  0.72434800  0.09759800  0.99819200  1.0

Get direct link