Ba2Tl2Sb3O10

High-Entropy Materials HEA

MP-ID: mp-1046128 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Tl2Sb3O10

MP-ID

mp-1046128

Elements

Sites

Density

6.7394

g/cm³

Volume

297.81

Å³

Cell a

3.8386

Cell b

3.8640

Cell c

20.2496

α Angle

95.46

β Angle

95.05

γ Angle

90.01

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
4.40	20.0787	100.0	(0,0,1)
8.81	10.0394	4.8	(0,0,2)
13.23	6.6929	3.7	(0,0,3)
17.67	5.0197	3.1	(0,0,4)
22.14	4.0158	1.0	(0,0,5)
23.12	3.8463	6.0	(0,1,0)
23.13	3.8462	6.1	(0,1,-1)
23.26	3.8235	5.5	(1,0,0)
23.29	3.8186	6.2	(1,0,-1)
23.97	3.7127	2.0	(0,1,1)
23.97	3.7122	2.4	(0,1,-2)
24.08	3.6965	1.6	(1,0,1)
24.16	3.6831	2.4	(1,0,-2)
25.58	3.4823	4.5	(0,1,2)
25.58	3.4817	5.4	(0,1,-3)
25.65	3.4725	2.7	(1,0,2)
25.79	3.4541	6.7	(1,0,-3)
26.64	3.3465	3.4	(0,0,6)
27.84	3.2052	26.9	(0,1,3)
27.84	3.2045	27.8	(0,1,-4)
27.88	3.2004	25.3	(1,0,3)
28.06	3.1802	27.7	(1,0,-4)
30.60	2.9213	13.3	(0,1,4)
30.61	2.9207	11.4	(0,1,-5)

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Energy Properties

Formation Energy/atom

-1.80423

eV/atom

Energy/atom

-5.94820

eV/atom

Energy above Hull

0.3356

eV/atom

Uncorrected Energy

-5.5441

eV/atom

Volume/atom

17.52

Å³

c/a Ratio

5.2753

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0191

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.588

Element Family

Metalloid-Nonmetal

Solute Fraction

0.412

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1218

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3265

J/mol·K

Ω Parameter

2.8010

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.859%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9586

smaller = more stable mixing

VEC

3.824

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.256

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8092

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnof aaacyjun

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046128

Reference Citation

The crystal structure and related material properties of Ba2Tl2Sb3O10 were obtained from the Materials Project database (MP-ID: mp-1046128, 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…

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Raw CIF Data

# generated using pymatgen
data_Ba2Tl2Sb3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83857400
_cell_length_b   3.86402011
_cell_length_c   20.24958334
_cell_angle_alpha   95.46163224
_cell_angle_beta   95.04745022
_cell_angle_gamma   90.01393834
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Tl2Sb3O10
_chemical_formula_sum   'Ba2 Tl2 Sb3 O10'
_cell_volume   297.81425357
_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  0.83258300  0.90043300  0.70360800  1.0
  Ba  Ba1  1  0.16639400  0.20848400  0.29689800  1.0
  Tl  Tl2  1  0.27661600  0.36675000  0.55921300  1.0
  Tl  Tl3  1  0.72789900  0.81052800  0.44159700  1.0
  Sb  Sb4  1  0.60184700  0.64228500  0.15830700  1.0
  Sb  Sb5  1  0.39427200  0.47086600  0.84217300  1.0
  Sb  Sb6  1  0.49338900  0.57386900  0.00017000  1.0
  O  O7  1  0.11942600  0.66199900  0.19925300  1.0
  O  O8  1  0.68562900  0.72111200  0.33843200  1.0
  O  O9  1  0.62110200  0.16152200  0.19761000  1.0
  O  O10  1  0.23360500  0.18272000  0.45549700  1.0
  O  O11  1  0.48105800  0.05774600  0.96979700  1.0
  O  O12  1  0.37509000  0.95174000  0.80229300  1.0
  O  O13  1  0.31625500  0.37316500  0.66233800  1.0
  O  O14  1  0.87486400  0.45006000  0.80206700  1.0
  O  O15  1  0.77095800  0.72565600  0.54526400  1.0
  O  O16  1  0.01031000  0.59059900  0.03242800  1.0

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