Tl2Fe3Se4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675391 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

Tl2Fe3Se4

MP-ID

mp-675391

Elements

Sites

Density

7.0623

g/cm³

Volume

419.53

Å³

Cell a

5.5327

Cell b

7.2972

Cell c

11.2420

α Angle

67.57

β Angle

90.00

γ Angle

90.00

Space Group

P2/c

Point Group

2/m

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
13.13	6.7450	8.2	(0,1,0)
17.07	5.1957	1.4	(0,0,2)
17.11	5.1815	1.4	(0,1,2)
18.17	4.8836	4.2	(1,0,1)
20.45	4.3429	1.2	(1,1,1)
23.49	3.7875	16.3	(1,0,2)
23.52	3.7819	15.5	(1,1,2)
26.43	3.3725	14.2	(0,2,0)
29.36	3.0419	1.2	(1,2,1)
30.10	2.9687	100.0	(1,1,-2)
30.19	2.9607	99.1	(1,2,2)
31.84	2.8105	25.4	(0,1,4)
32.36	2.7664	24.1	(2,0,0)
34.53	2.5979	15.8	(0,0,4)
34.62	2.5907	16.3	(0,2,4)
35.06	2.5595	30.7	(2,1,0)
40.11	2.2483	10.8	(0,3,0)
40.46	2.2295	14.4	(1,2,-2)
40.57	2.2239	14.6	(1,3,2)
46.04	1.9715	49.8	(2,1,4)
48.12	1.8910	1.0	(2,2,4)
51.95	1.7603	2.2	(1,1,6)
51.99	1.7590	15.2	(0,2,-4)
52.00	1.7587	2.0	(1,2,6)

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Energy Properties

Formation Energy/atom

-0.41032

eV/atom

Energy/atom

-5.31439

eV/atom

Energy above Hull

0.0856

eV/atom

Uncorrected Energy

-5.1046

eV/atom

Volume/atom

23.31

Å³

c/a Ratio

2.0319

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.3790

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

1.1027

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.388%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4068

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

7.610

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.345

Family

Se-rich Multi-Component

Matrix Element

Se · 0.444

Related Tasks

Related computation task IDs (2)

aaacbyca aaadzjeh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675391

Reference Citation

The crystal structure and related material properties of Tl2Fe3Se4 were obtained from the Materials Project database (MP-ID: mp-675391, 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_Tl2Fe3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53271500
_cell_length_b   7.29715900
_cell_length_c   11.24201171
_cell_angle_alpha   67.56831944
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2Fe3Se4
_chemical_formula_sum   'Tl4 Fe6 Se8'
_cell_volume   419.53251747
_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  0.01259100  0.50000000  0.75000000  1.0
  Tl  Tl1  1  0.50000000  0.50000000  0.50000000  1.0
  Tl  Tl2  1  0.98740900  0.50000000  0.25000000  1.0
  Tl  Tl3  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe4  1  0.25045100  0.99776200  0.50117500  1.0
  Fe  Fe5  1  0.74954900  0.00223800  0.49882500  1.0
  Fe  Fe6  1  0.75007600  0.00000000  0.25000000  1.0
  Fe  Fe7  1  0.25045100  0.00223800  0.99882500  1.0
  Fe  Fe8  1  0.74954900  0.99776200  0.00117500  1.0
  Fe  Fe9  1  0.24992400  0.00000000  0.75000000  1.0
  Se  Se10  1  0.50158500  0.79960600  0.67522000  1.0
  Se  Se11  1  0.00249700  0.19957500  0.57648300  1.0
  Se  Se12  1  0.99750300  0.80042500  0.42351700  1.0
  Se  Se13  1  0.49841500  0.20039400  0.32478000  1.0
  Se  Se14  1  0.49841500  0.79960600  0.17522000  1.0
  Se  Se15  1  0.99750300  0.19957500  0.07648300  1.0
  Se  Se16  1  0.00249700  0.80042500  0.92351700  1.0
  Se  Se17  1  0.50158500  0.20039400  0.82478000  1.0

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