Ba6Tl2NCl

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-989542 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ba6Tl2NCl

MP-ID

mp-989542

Elements

Sites

Density

5.2789

g/cm³

Volume

403.33

Å³

Cell a

8.2933

Cell b

8.2933

Cell c

8.2933

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

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 24)

2θ	d (Å)	I	hkl
13.07	6.7714	1.7	(1,1,1)
21.43	4.1466	7.8	(2,1,1)
26.32	3.3857	100.0	(2,2,2)
30.49	2.9321	60.9	(2,2,0)
33.30	2.6907	3.5	(3,2,2)
34.19	2.6226	1.3	(3,2,1)
37.57	2.3941	2.8	(3,3,2)
39.94	2.2571	4.4	(3,3,3)
43.66	2.0733	43.2	(4,2,2)
46.46	1.9547	1.0	(4,3,3)
49.13	1.8544	2.7	(4,3,1)
51.70	1.7681	43.5	(4,4,2)
54.18	1.6929	14.6	(4,4,4)
55.99	1.6423	3.0	(5,3,3)
58.93	1.5673	2.5	(5,4,3)
60.65	1.5269	3.8	(5,4,4)
63.45	1.4661	6.6	(4,4,0)
65.10	1.4329	2.7	(5,5,3)
69.92	1.3453	16.4	(6,4,4)
72.02	1.3113	17.4	(6,4,2)
73.57	1.2874	1.5	(6,5,4)
74.09	1.2797	1.2	(6,5,3)
80.19	1.1970	12.5	(6,6,4)
81.69	1.1788	1.4	(7,3,3)

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Energy Properties

Formation Energy/atom

-0.71249

eV/atom

Energy/atom

-3.35685

eV/atom

Energy above Hull

0.0084

eV/atom

Uncorrected Energy

-3.2955

eV/atom

Volume/atom

40.33

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.8860

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004680

μB/Å³

Elastic Properties

K_VRH

22.374

GPa

G_VRH

11.356

GPa

Young's Modulus E

29.138

GPa

Poisson Ratio ν

0.283

Pugh Ratio K/G

1.970

Vickers Hardness Est.

0.748

GPa

Ductility

Brittle

Anisotropy

0.346

Lame λ

14.803

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.100

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

1.8840

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.686%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8593

smaller = more stable mixing

VEC

2.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.550

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3460

Homogeneous Poisson ν

0.2830

Debye Temperature

205.4

Sound Velocity

1,634.8

m/s

Homogeneity

0.2830

Related Tasks

Related computation task IDs (3)

aaaceilp aaaduuud aaadzhmt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989542

Reference Citation

The crystal structure and related material properties of Ba6Tl2NCl were obtained from the Materials Project database (MP-ID: mp-989542, 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_Ba6Tl2NCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.29325380
_cell_length_b   8.29325380
_cell_length_c   8.29325380
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba6Tl2NCl
_chemical_formula_sum   'Ba6 Tl2 N1 Cl1'
_cell_volume   403.32939163
_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  0.26757000  0.73243000  0.73243000  1.0
  Ba  Ba1  1  0.26757000  0.73243000  0.26757000  1.0
  Ba  Ba2  1  0.73243000  0.26757000  0.73243000  1.0
  Ba  Ba3  1  0.73243000  0.73243000  0.26757000  1.0
  Ba  Ba4  1  0.26757000  0.26757000  0.73243000  1.0
  Ba  Ba5  1  0.73243000  0.26757000  0.26757000  1.0
  Tl  Tl6  1  0.25000000  0.25000000  0.25000000  1.0
  Tl  Tl7  1  0.75000000  0.75000000  0.75000000  1.0
  N  N8  1  0.50000000  0.50000000  0.50000000  1.0
  Cl  Cl9  1  0.00000000  0.00000000  0.00000000  1.0

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