TlW2(Cl3O)2

High-Entropy Materials HEA

MP-ID: mp-865762 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

TlW2(Cl3O)2

MP-ID

mp-865762

Elements

Sites

Density

4.7982

g/cm³

Volume

282.67

Å³

Cell a

6.9968

Cell b

6.9968

Cell c

11.4814

α Angle

71.92

β Angle

71.92

γ Angle

32.10

Space Group

C2/m

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
13.92	6.3640	100.0	(1,1,0)
24.03	3.7038	18.3	(1,1,3)
24.04	3.7014	13.7	(1,0,0)
24.58	3.6222	17.0	(0,0,3)
24.67	3.6087	25.6	(1,0,1)
26.15	3.4075	18.7	(1,0,-1)
27.86	3.2021	18.1	(1,0,2)
28.04	3.1820	8.6	(2,2,0)
30.47	2.9335	13.2	(1,0,-2)
30.56	2.9256	13.2	(2,1,1)
30.84	2.8994	26.5	(2,2,3)
32.05	2.7925	8.3	(2,1,2)
32.14	2.7851	24.9	(1,1,-3)
34.12	2.6275	8.3	(2,1,-1)
35.52	2.5272	1.5	(2,1,3)
36.29	2.4753	1.4	(1,0,-3)
38.65	2.3296	7.2	(2,1,-2)
39.25	2.2953	4.6	(1,0,4)
40.53	2.2258	6.7	(2,1,4)
40.99	2.2019	6.2	(3,2,1)
41.20	2.1909	3.2	(3,2,2)
41.83	2.1597	9.2	(3,3,3)
42.62	2.1213	8.4	(3,3,0)
43.12	2.0981	5.6	(1,0,-4)

Get direct link

Energy Properties

Formation Energy/atom

-1.16065

eV/atom

Energy/atom

-5.64018

eV/atom

Energy above Hull

0.3807

eV/atom

Uncorrected Energy

-4.7084

eV/atom

Volume/atom

25.70

Å³

c/a Ratio

1.6409

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1685

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7151

J/mol·K

Ω Parameter

3.2376

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.402%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5396

smaller = more stable mixing

VEC

4.818

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.484

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachzyw aaadccwt aaadunav

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865762

Reference Citation

The crystal structure and related material properties of TlW2(Cl3O)2 were obtained from the Materials Project database (MP-ID: mp-865762, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TlW2(Cl3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99681279
_cell_length_b   6.99681279
_cell_length_c   11.48134679
_cell_angle_alpha   71.92361211
_cell_angle_beta   71.92361211
_cell_angle_gamma   32.09760424
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlW2(Cl3O)2
_chemical_formula_sum   'Tl1 W2 Cl6 O2'
_cell_volume   282.66999569
_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
  Tl  Tl0  1  0.50000000  0.50000000  0.50000000  1.0
  W  W1  1  0.00507700  0.00507700  0.83500100  1.0
  W  W2  1  0.99492300  0.99492300  0.16499900  1.0
  Cl  Cl3  1  0.13230700  0.13230700  0.95727100  1.0
  Cl  Cl4  1  0.87228800  0.87228800  0.73370000  1.0
  Cl  Cl5  1  0.14318600  0.14318600  0.64246200  1.0
  Cl  Cl6  1  0.85681400  0.85681400  0.35753800  1.0
  Cl  Cl7  1  0.12771200  0.12771200  0.26630000  1.0
  Cl  Cl8  1  0.86769300  0.86769300  0.04272900  1.0
  O  O9  1  0.50324900  0.50324900  0.84166400  1.0
  O  O10  1  0.49675100  0.49675100  0.15833600  1.0

Get direct link