Ti5TlSe8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8244 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ti5TlSe8

MP-ID

mp-8244

Elements

Sites

Density

5.8442

g/cm³

Volume

305.56

Å³

Cell a

3.6284

Cell b

9.1826

Cell c

9.6223

α Angle

103.69

β Angle

100.87

γ Angle

90.00

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
9.64	9.1710	5.6	(0,0,1)
9.93	8.9118	1.4	(0,1,0)
15.44	5.7373	4.9	(0,1,1)
19.36	4.5855	5.5	(0,0,2)
19.52	4.5477	12.4	(0,1,-2)
19.93	4.4559	11.5	(0,2,0)
19.94	4.4518	1.8	(0,2,-1)
24.22	3.6748	4.6	(0,2,1)
24.27	3.6680	3.9	(0,2,-2)
25.02	3.5594	5.8	(1,0,0)
27.41	3.2535	8.4	(1,1,0)
28.49	3.1327	6.0	(0,1,-3)
28.61	3.1203	5.1	(1,0,1)
28.61	3.1203	5.1	(1,0,-2)
29.28	3.0498	2.9	(0,3,-1)
30.08	2.9706	32.8	(0,3,0)
31.24	2.8633	49.4	(0,2,-3)
31.52	2.8381	100.0	(1,1,1)
31.70	2.8229	1.0	(0,3,-2)
32.93	2.7197	9.1	(1,2,0)
32.96	2.7178	31.3	(1,-2,1)
32.96	2.7178	31.3	(1,2,-2)
33.20	2.6988	29.2	(0,1,3)
33.89	2.6453	3.6	(0,3,1)

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Energy Properties

Formation Energy/atom

-1.37594

eV/atom

Energy/atom

-6.36281

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8755

eV/atom

Volume/atom

21.83

Å³

c/a Ratio

2.6520

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1801

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.013680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8760

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2831

J/mol·K

Ω Parameter

31.0861

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.268%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4936

smaller = more stable mixing

VEC

3.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.238

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7974

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.575

Family

Se-rich Multi-Component

Matrix Element

Se · 0.571

Related Tasks

Related computation task IDs (5)

aaadnbdd aaadrmgu aaaekqmt aaaetvte aaafxflu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8244

Reference Citation

The crystal structure and related material properties of Ti5TlSe8 were obtained from the Materials Project database (MP-ID: mp-8244, 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_Ti5TlSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62834736
_cell_length_b   9.18258233
_cell_length_c   9.62227455
_cell_angle_alpha   103.69391363
_cell_angle_beta   100.86752655
_cell_angle_gamma   90.00000227
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5TlSe8
_chemical_formula_sum   'Ti5 Tl1 Se8'
_cell_volume   305.55704732
_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
  Ti  Ti0  1  0.50000000  0.50000000  0.00000000  1.0
  Ti  Ti1  1  0.15110032  0.48921671  0.30220264  1.0
  Ti  Ti2  1  0.20909153  0.85191170  0.41818106  1.0
  Ti  Ti3  1  0.79090847  0.14808830  0.58181894  1.0
  Ti  Ti4  1  0.84889968  0.51078329  0.69779736  1.0
  Tl  Tl5  1  0.00000000  -0.00000000  0.00000000  1.0
  Se  Se6  1  0.92668106  0.32622739  0.85336011  1.0
  Se  Se7  1  0.33890840  0.00149422  0.67781681  1.0
  Se  Se8  1  0.66109160  -0.00149422  0.32218319  1.0
  Se  Se9  1  0.73919357  0.65812634  0.47838915  1.0
  Se  Se10  1  0.26080643  0.34187366  0.52161085  1.0
  Se  Se11  1  0.41404100  0.68276061  0.82808301  1.0
  Se  Se12  1  0.58595900  0.31723939  0.17191699  1.0
  Se  Se13  1  0.07331994  0.67377261  0.14663989  1.0

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