CsTlF3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-998235 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsTlF3

MP-ID

mp-998235

Elements

Sites

Density

5.9331

g/cm³

Volume

110.35

Å³

Cell a

4.7964

Cell b

4.7964

Cell c

4.7967

α Angle

90.00

β Angle

90.00

γ Angle

90.15

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
18.50	4.7967	4.7	(0,0,1)
18.50	4.7964	9.4	(1,0,0)
26.24	3.3961	25.1	(1,-1,0)
26.28	3.3917	100.0	(1,0,1)
26.31	3.3871	24.9	(1,1,0)
37.50	2.3984	15.6	(0,0,2)
37.50	2.3982	31.1	(2,0,0)
42.08	2.1473	1.2	(2,-1,0)
42.12	2.1451	2.5	(1,0,2)
42.13	2.1451	2.5	(2,0,1)
42.17	2.1428	1.2	(2,1,0)
46.33	1.9599	22.1	(2,-1,1)
46.35	1.9591	11.0	(1,-1,2)
46.39	1.9574	11.0	(1,1,2)
46.41	1.9564	21.9	(2,1,1)
54.00	1.6980	5.3	(2,-2,0)
54.08	1.6958	21.0	(2,0,2)
54.16	1.6936	5.2	(2,2,0)
61.04	1.5180	4.9	(3,-1,0)
61.09	1.5169	9.9	(1,0,3)
61.10	1.5168	9.9	(3,0,1)
61.15	1.5156	4.9	(3,1,0)
67.60	1.3859	5.3	(2,-2,2)
67.73	1.3834	5.2	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.44649

eV/atom

Energy/atom

-4.25113

eV/atom

Energy above Hull

0.0643

eV/atom

Uncorrected Energy

-3.9739

eV/atom

Volume/atom

22.07

Å³

c/a Ratio

1.0001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

0.451

Family

F-rich Multi-Component

Matrix Element

F · 0.600

Related Tasks

Related computation task IDs (5)

aaadcdye aaadonct aaadtrdc aaaesopy aaafbmzo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998235

Reference Citation

The crystal structure and related material properties of CsTlF3 were obtained from the Materials Project database (MP-ID: mp-998235, 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_CsTlF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79643536
_cell_length_b   4.79643536
_cell_length_c   4.79672200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.15156832
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsTlF3
_chemical_formula_sum   'Cs1 Tl1 F3'
_cell_volume   110.35200316
_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
  Cs  Cs0  1  0.00427300  0.99572700  0.50000000  1.0
  Tl  Tl1  1  0.50284000  0.49716000  0.00000000  1.0
  F  F2  1  0.50634100  0.99741400  0.00000000  1.0
  F  F3  1  0.49566100  0.50433900  0.50000000  1.0
  F  F4  1  0.00258600  0.49365900  0.00000000  1.0

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