TlAgBr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-998608 · Space group: R3c (#161)

Materials Project API

Basic Information

Formula

TlAgBr3

MP-ID

mp-998608

Elements

Sites

Density

5.7989

g/cm³

Volume

316.12

Å³

Cell a

7.6130

Cell b

7.6130

Cell c

7.6130

α Angle

60.58

β Angle

60.58

γ Angle

60.58

Space Group

R3c

Point Group

Crystal System

Trigonal

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
16.40	5.4066	10.9	(1,1,0)
23.16	3.8401	71.1	(1,0,-1)
23.37	3.8062	79.2	(2,1,1)
27.33	3.2629	7.9	(1,0,2)
27.33	3.2629	15.9	(2,1,0)
28.51	3.1308	25.0	(0,0,2)
28.51	3.1308	50.1	(2,0,0)
28.85	3.0942	25.7	(2,2,2)
33.14	2.7033	100.0	(2,0,2)
33.14	2.7033	50.0	(2,2,0)
36.05	2.4912	5.8	(2,-1,0)
36.05	2.4912	2.9	(2,0,-1)
37.05	2.4265	1.8	(2,-1,1)
37.32	2.4094	15.6	(3,1,2)
37.32	2.4094	7.8	(3,2,1)
40.70	2.2171	33.2	(2,-1,-1)
40.82	2.2105	29.2	(3,0,1)
40.82	2.2105	14.6	(3,1,0)
41.20	2.1911	17.4	(3,3,2)
43.47	2.0817	5.1	(3,2,0)
47.35	1.9200	14.9	(2,-2,0)
47.35	1.9200	29.8	(2,0,-2)
47.79	1.9031	41.4	(4,2,2)
49.66	1.8357	12.0	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.82053

eV/atom

Energy/atom

-2.84558

eV/atom

Energy above Hull

0.0488

eV/atom

Uncorrected Energy

-2.5252

eV/atom

Volume/atom

31.61

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

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

Br · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

2.2763

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.812%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5887

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.811

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.502

Family

Br-rich Multi-Component

Matrix Element

Br · 0.600

Related Tasks

Related computation task IDs (2)

aaaduvwm aaadzasp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998608

Reference Citation

The crystal structure and related material properties of TlAgBr3 were obtained from the Materials Project database (MP-ID: mp-998608, 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_TlAgBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61296219
_cell_length_b   7.61296219
_cell_length_c   7.61296313
_cell_angle_alpha   60.58479749
_cell_angle_beta   60.58479749
_cell_angle_gamma   60.58480322
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAgBr3
_chemical_formula_sum   'Tl2 Ag2 Br6'
_cell_volume   316.11502619
_cell_formula_units_Z   2
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
  Tl  Tl0  1  0.27391600  0.27391600  0.27391600  1.0
  Tl  Tl1  1  0.77391600  0.77391600  0.77391600  1.0
  Ag  Ag2  1  0.00245000  0.00245000  0.00245000  1.0
  Ag  Ag3  1  0.50245000  0.50245000  0.50245000  1.0
  Br  Br4  1  0.80776100  0.24766800  0.69670500  1.0
  Br  Br5  1  0.69670500  0.80776100  0.24766800  1.0
  Br  Br6  1  0.24766800  0.69670500  0.80776100  1.0
  Br  Br7  1  0.30776100  0.19670500  0.74766800  1.0
  Br  Br8  1  0.19670500  0.74766800  0.30776100  1.0
  Br  Br9  1  0.74766800  0.30776100  0.19670500  1.0

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