TlAgF3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-998152 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

TlAgF3

MP-ID

mp-998152

Elements

Sites

Density

7.0619

g/cm³

Volume

86.83

Å³

Cell a

4.4268

Cell b

4.4286

Cell c

4.4294

α Angle

89.90

β Angle

89.17

γ Angle

89.59

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
20.05	4.4289	10.9	(0,0,1)
20.05	4.4285	10.7	(0,1,0)
20.06	4.4262	10.7	(1,0,0)
28.30	3.1537	100.0	(1,0,1)
28.41	3.1419	99.0	(1,1,0)
28.48	3.1343	98.4	(0,1,1)
28.53	3.1289	98.0	(0,1,-1)
28.62	3.1195	97.3	(1,-1,0)
28.72	3.1084	96.3	(1,0,-1)
34.82	2.5766	14.6	(1,1,1)
35.04	2.5612	14.4	(1,-1,1)
35.21	2.5488	14.2	(1,1,-1)
35.34	2.5396	14.0	(1,-1,-1)
40.75	2.2145	60.4	(0,0,2)
40.75	2.2143	60.5	(0,2,0)
40.77	2.2131	60.4	(2,0,0)
45.54	1.9920	1.7	(1,0,2)
45.55	1.9913	1.7	(2,0,1)
45.68	1.9860	1.7	(1,2,0)
45.70	1.9854	1.7	(2,1,0)
45.78	1.9820	1.7	(0,1,2)
45.78	1.9819	1.6	(0,2,1)
45.85	1.9793	1.7	(0,1,-2)
45.85	1.9792	1.7	(0,2,-1)

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Energy Properties

Formation Energy/atom

-1.70507

eV/atom

Energy/atom

-3.89669

eV/atom

Energy above Hull

0.0163

eV/atom

Uncorrected Energy

-3.6195

eV/atom

Volume/atom

17.37

Å³

c/a Ratio

1.0006

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

F · 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

1.7208

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.177%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0847

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

0.523

Family

F-rich Multi-Component

Matrix Element

F · 0.600

Related Tasks

Related computation task IDs (1)

aaadymgz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998152

Reference Citation

The crystal structure and related material properties of TlAgF3 were obtained from the Materials Project database (MP-ID: mp-998152, 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_TlAgF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42680524
_cell_length_b   4.42861965
_cell_length_c   4.42941008
_cell_angle_alpha   89.89551542
_cell_angle_beta   89.16991728
_cell_angle_gamma   89.58828776
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAgF3
_chemical_formula_sum   'Tl1 Ag1 F3'
_cell_volume   86.82549214
_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  0.00468400  0.00245100  0.00511500  1.0
  Ag  Ag1  1  0.50272200  0.50018800  0.51326900  1.0
  F  F2  1  0.50490300  0.00014400  0.51583800  1.0
  F  F3  1  0.49492300  0.49593200  0.01364900  1.0
  F  F4  1  0.00276900  0.50128400  0.51213000  1.0

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