TlAgBr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-998154 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

TlAgBr3

MP-ID

mp-998154

Elements

Sites

Density

5.7954

g/cm³

Volume

158.15

Å³

Cell a

5.4086

Cell b

5.4086

Cell c

5.4065

α Angle

89.89

β Angle

89.89

γ Angle

89.90

Space Group

Point Group

Crystal System

Monoclinic

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
23.24	3.8276	20.5	(1,1,0)
23.24	3.8275	40.9	(1,0,1)
23.28	3.8212	20.5	(1,-1,0)
23.29	3.8199	41.1	(1,0,-1)
28.53	3.1282	26.2	(1,1,1)
28.61	3.1205	52.1	(1,-1,1)
28.61	3.1198	25.9	(1,1,-1)
33.13	2.7043	100.0	(2,0,0)
33.14	2.7033	49.5	(0,0,2)
40.81	2.2113	9.7	(2,1,1)
40.81	2.2110	4.9	(1,1,2)
40.88	2.2074	9.6	(2,-1,1)
40.89	2.2069	9.7	(2,1,-1)
40.89	2.2069	9.6	(1,-1,2)
40.91	2.2059	9.5	(2,-1,-1)
40.93	2.2052	4.7	(1,1,-2)
47.51	1.9138	17.9	(2,2,0)
47.51	1.9138	35.6	(2,0,2)
47.59	1.9106	17.9	(2,-2,0)
47.61	1.9099	35.2	(2,0,-2)
53.55	1.7113	4.4	(3,0,1)
53.55	1.7112	4.3	(3,1,0)
53.57	1.7108	4.3	(1,0,3)
53.61	1.7095	4.4	(3,-1,0)

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Energy Properties

Formation Energy/atom

-0.81369

eV/atom

Energy/atom

-2.83874

eV/atom

Energy above Hull

0.0557

eV/atom

Uncorrected Energy

-2.5183

eV/atom

Volume/atom

31.63

Å³

c/a Ratio

0.9996

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

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

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

0.497

Family

Br-rich Multi-Component

Matrix Element

Br · 0.600

Related Tasks

Related computation task IDs (5)

aaadolpk aaadwcdx aaadxgga aaaesppe aaafbkdy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998154

Reference Citation

The crystal structure and related material properties of TlAgBr3 were obtained from the Materials Project database (MP-ID: mp-998154, 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   5.40856411
_cell_length_b   5.40856411
_cell_length_c   5.40652560
_cell_angle_alpha   89.88538659
_cell_angle_beta   89.88538659
_cell_angle_gamma   89.90345912
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAgBr3
_chemical_formula_sum   'Tl1 Ag1 Br3'
_cell_volume   158.15388902
_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
  Tl  Tl0  1  0.00234300  0.00234300  0.99856700  1.0
  Ag  Ag1  1  0.50143300  0.50143300  0.51490500  1.0
  Br  Br2  1  0.00011400  0.50545300  0.51781400  1.0
  Br  Br3  1  0.49371900  0.49371900  0.01504300  1.0
  Br  Br4  1  0.50545300  0.00011400  0.51781400  1.0

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