Ba2Tl2Bi3O10

High-Entropy Materials HEA

MP-ID: mp-1046253 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Tl2Bi3O10

MP-ID

mp-1046253

Elements

Sites

Density

7.4105

g/cm³

Volume

329.48

Å³

Cell a

3.8815

Cell b

3.9883

Cell c

21.3754

α Angle

94.49

β Angle

92.86

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
4.15	21.2833	40.3	(0,0,1)
8.31	10.6416	6.2	(0,0,2)
12.48	7.0944	22.3	(0,0,3)
16.66	5.3208	17.4	(0,0,4)
20.87	4.2567	19.8	(0,0,5)
22.36	3.9760	34.6	(0,1,0)
22.42	3.9649	43.7	(0,1,-1)
22.94	3.8766	24.3	(1,0,0)
23.08	3.8543	4.2	(0,1,1)
23.11	3.8480	43.6	(1,0,-1)
23.26	3.8240	11.6	(0,1,-2)
23.53	3.7807	1.8	(1,0,1)
24.04	3.7025	18.7	(1,0,-2)
24.51	3.6325	3.6	(0,1,2)
24.80	3.5905	5.4	(0,1,-3)
24.83	3.5853	1.2	(1,0,2)
25.10	3.5472	41.6	(0,0,6)
25.63	3.4758	10.6	(1,0,-3)
26.54	3.3581	52.9	(0,1,3)
26.75	3.3325	35.8	(1,0,3)
26.92	3.3118	63.3	(0,1,-4)
27.79	3.2106	65.0	(1,0,-4)
29.07	3.0717	67.1	(0,1,4)
29.17	3.0612	86.8	(1,0,4)

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Energy Properties

Formation Energy/atom

-1.70939

eV/atom

Energy/atom

-5.81119

eV/atom

Energy above Hull

0.1256

eV/atom

Uncorrected Energy

-5.4071

eV/atom

Volume/atom

19.38

Å³

c/a Ratio

5.5070

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.372%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9622

smaller = more stable mixing

VEC

3.824

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8092

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachntf aaadytve

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046253

Reference Citation

The crystal structure and related material properties of Ba2Tl2Bi3O10 were obtained from the Materials Project database (MP-ID: mp-1046253, 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_Ba2Tl2Bi3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88149700
_cell_length_b   3.98828907
_cell_length_c   21.37538988
_cell_angle_alpha   94.48580076
_cell_angle_beta   92.85667523
_cell_angle_gamma   90.01050155
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Tl2Bi3O10
_chemical_formula_sum   'Ba2 Tl2 Bi3 O10'
_cell_volume   329.47605915
_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  0.81906400  0.88388800  0.69375100  1.0
  Ba  Ba1  1  0.19296300  0.21555000  0.30570900  1.0
  Tl  Tl2  1  0.27155500  0.34123800  0.55440800  1.0
  Tl  Tl3  1  0.73663800  0.79447900  0.44576900  1.0
  Bi  Bi4  1  0.66425500  0.65870600  0.17104200  1.0
  Bi  Bi5  1  0.35825600  0.43461500  0.82818000  1.0
  Bi  Bi6  1  0.46029700  0.60948200  0.00035400  1.0
  O  O7  1  0.16835100  0.67887000  0.21966000  1.0
  O  O8  1  0.70465200  0.73621900  0.35040200  1.0
  O  O9  1  0.66854900  0.17697200  0.21568200  1.0
  O  O10  1  0.24136400  0.17965100  0.45898400  1.0
  O  O11  1  0.45889000  0.09031600  0.95847000  1.0
  O  O12  1  0.34512300  0.92084400  0.78291100  1.0
  O  O13  1  0.30426800  0.36794600  0.64960600  1.0
  O  O14  1  0.84411500  0.41907900  0.77970300  1.0
  O  O15  1  0.76713000  0.71519100  0.54119600  1.0
  O  O16  1  0.97582400  0.62648600  0.05111800  1.0

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