Ba2TlZn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-984724 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ba2TlZn

MP-ID

mp-984724

Elements

Sites

Density

6.1358

g/cm³

Volume

147.34

Å³

Cell a

5.9286

Cell b

5.9286

Cell c

5.9286

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 14)

2θ	d (Å)	I	hkl
18.33	4.8406	12.3	(1,1,1)
30.15	2.9643	100.0	(2,1,1)
35.51	2.5279	7.4	(2,2,1)
43.16	2.0961	18.7	(2,2,0)
47.26	1.9235	3.4	(3,2,2)
53.55	1.7114	39.7	(3,3,2)
57.08	1.6136	2.7	(3,3,3)
62.68	1.4821	12.4	(4,2,2)
65.91	1.4172	2.7	(4,3,2)
71.12	1.3257	17.0	(4,3,1)
79.14	1.2102	4.3	(4,4,4)
82.09	1.1740	1.5	(5,3,3)
86.96	1.1204	20.6	(5,4,3)
89.86	1.0915	2.0	(5,4,2)

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Energy Properties

Formation Energy/atom

-0.29199

eV/atom

Energy/atom

-2.15928

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.0575

eV/atom

Volume/atom

36.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0003

μB

Mag. Ordering

Unknown

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

Ba · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

3.1355

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.515%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3727

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.254

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.500

Related Tasks

Related computation task IDs (5)

aaadoolv aaadwcxi aaaehbxs aaaeoxly aaafbjsi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984724

Reference Citation

The crystal structure and related material properties of Ba2TlZn were obtained from the Materials Project database (MP-ID: mp-984724, 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_Ba2TlZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92855386
_cell_length_b   5.92855386
_cell_length_c   5.92855386
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TlZn
_chemical_formula_sum   'Ba2 Tl1 Zn1'
_cell_volume   147.34361208
_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  0.00000000  0.00000000  0.00000000  1.0
  Ba  Ba1  1  0.50000000  0.50000000  0.50000000  1.0
  Tl  Tl2  1  0.25000000  0.25000000  0.25000000  1.0
  Zn  Zn3  1  0.75000000  0.75000000  0.75000000  1.0

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