TlAgCl3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-998748 · Space group: R3c (#161)

Materials Project API

Basic Information

Formula

TlAgCl3

MP-ID

mp-998748

Elements

Sites

Density

5.1522

g/cm³

Volume

269.84

Å³

Cell a

7.2252

Cell b

7.2252

Cell c

7.2252

α Angle

60.52

β Angle

60.52

γ Angle

60.52

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
17.29	5.1287	9.6	(1,1,0)
24.45	3.6409	100.0	(1,0,-1)
24.64	3.6124	99.9	(2,1,1)
28.85	3.0950	2.8	(2,1,0)
30.10	2.9689	27.5	(2,0,0)
30.42	2.9380	9.8	(2,2,2)
34.99	2.5644	87.7	(2,2,0)
38.10	2.3621	1.0	(2,0,-1)
39.15	2.3009	3.4	(2,1,-1)
39.41	2.2865	7.8	(3,2,1)
43.03	2.1021	27.4	(2,-1,-1)
43.15	2.0966	48.2	(3,1,0)
43.51	2.0802	21.4	(3,3,2)
50.11	1.8205	28.6	(2,0,-2)
50.53	1.8062	9.0	(2,2,4)
50.53	1.8062	18.1	(4,2,2)
53.41	1.7156	1.2	(3,0,-1)
53.61	1.7096	4.0	(4,1,1)
54.01	1.6977	3.5	(4,3,3)
56.62	1.6257	19.8	(3,2,-1)
56.91	1.6180	13.3	(4,1,3)
56.91	1.6180	6.6	(4,3,1)
59.57	1.5519	2.8	(2,2,-2)
59.76	1.5475	6.4	(4,2,0)

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Energy Properties

Formation Energy/atom

-1.01042

eV/atom

Energy/atom

-3.16243

eV/atom

Energy above Hull

0.0164

eV/atom

Uncorrected Energy

-2.7940

eV/atom

Volume/atom

26.98

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

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

2.0298

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.705%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6856

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

Related Tasks

Related computation task IDs (2)

aaadtxrf aaaefynh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998748

Reference Citation

The crystal structure and related material properties of TlAgCl3 were obtained from the Materials Project database (MP-ID: mp-998748, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_TlAgCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22517508
_cell_length_b   7.22517508
_cell_length_c   7.22517535
_cell_angle_alpha   60.51969704
_cell_angle_beta   60.51969704
_cell_angle_gamma   60.51969785
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAgCl3
_chemical_formula_sum   'Tl2 Ag2 Cl6'
_cell_volume   269.83644523
_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  0.26688600  0.26688600  0.26688600  1.0
  Tl  Tl1  1  0.76688600  0.76688600  0.76688600  1.0
  Ag  Ag2  1  0.00372600  0.00372600  0.00372600  1.0
  Ag  Ag3  1  0.50372600  0.50372600  0.50372600  1.0
  Cl  Cl4  1  0.79722400  0.25084200  0.70982100  1.0
  Cl  Cl5  1  0.70982100  0.79722400  0.25084200  1.0
  Cl  Cl6  1  0.25084200  0.70982100  0.79722400  1.0
  Cl  Cl7  1  0.29722400  0.20982100  0.75084200  1.0
  Cl  Cl8  1  0.20982100  0.75084200  0.29722400  1.0
  Cl  Cl9  1  0.75084200  0.29722400  0.20982100  1.0

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