CsTlF3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-998240 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsTlF3

MP-ID

mp-998240

Elements

Sites

Density

6.3369

g/cm³

Volume

206.64

Å³

Cell a

3.9073

Cell b

5.5257

Cell c

9.5708

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
18.54	4.7854	89.6	(0,1,1)
22.76	3.9073	3.9	(1,0,0)
29.51	3.0266	100.0	(1,1,1)
32.40	2.7629	22.9	(0,2,0)
37.59	2.3927	62.1	(0,2,2)
39.97	2.2559	44.7	(1,2,0)
44.40	2.0405	4.3	(1,2,2)
46.48	1.9536	11.2	(2,0,0)
50.46	1.8087	27.1	(2,1,1)
56.03	1.6414	34.2	(1,3,1)
57.80	1.5951	13.6	(2,2,0)
61.25	1.5133	28.6	(2,2,2)
62.94	1.4768	12.1	(1,3,3)
67.84	1.3814	3.5	(0,4,0)
67.84	1.3814	7.0	(0,2,6)
71.02	1.3272	14.6	(2,3,1)
72.59	1.3024	1.2	(3,0,0)
75.68	1.2567	7.3	(3,1,1)
75.68	1.2567	14.6	(1,4,2)
77.21	1.2356	4.0	(2,3,3)
80.24	1.1964	6.5	(0,4,4)
81.75	1.1781	6.0	(3,2,0)
84.74	1.1439	1.1	(3,2,2)
86.23	1.1279	10.9	(2,4,0)

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Energy Properties

Formation Energy/atom

-1.63305

eV/atom

Energy/atom

-3.43769

eV/atom

Energy above Hull

0.8777

eV/atom

Uncorrected Energy

-3.1605

eV/atom

Volume/atom

20.66

Å³

c/a Ratio

2.4495

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

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

73.877%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.3846

smaller = more stable mixing

VEC

3.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.294

Family

F-rich Multi-Component

Matrix Element

F · 0.600

Related Tasks

Related computation task IDs (1)

aaaceurw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998240

Reference Citation

The crystal structure and related material properties of CsTlF3 were obtained from the Materials Project database (MP-ID: mp-998240, 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_CsTlF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90727500
_cell_length_b   5.52572100
_cell_length_c   9.57082900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsTlF3
_chemical_formula_sum   'Cs2 Tl2 F6'
_cell_volume   206.63909378
_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
  Cs  Cs0  1  0.00000000  0.05393200  0.00000000  1.0
  Cs  Cs1  1  0.00000000  0.55393200  0.50000000  1.0
  Tl  Tl2  1  0.50000000  0.54721100  0.00000000  1.0
  Tl  Tl3  1  0.50000000  0.04721100  0.50000000  1.0
  F  F4  1  0.50000000  0.29484100  0.75166300  1.0
  F  F5  1  0.50000000  0.29484100  0.24833700  1.0
  F  F6  1  0.00000000  0.54317900  0.00000000  1.0
  F  F7  1  0.50000000  0.79484100  0.25166300  1.0
  F  F8  1  0.50000000  0.79484100  0.74833700  1.0
  F  F9  1  0.00000000  0.04317900  0.50000000  1.0

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