Te4WCl6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-616228 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Te4WCl6

MP-ID

mp-616228

Elements

Sites

Density

4.2211

g/cm³

Volume

1,427.16

Å³

Cell a

12.3444

Cell b

12.3444

Cell c

12.2684

α Angle

76.76

β Angle

76.76

γ Angle

120.59

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Monoclinic C

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.25	10.7222	2.6	(1,-1,0)
9.14	9.6809	11.2	(1,0,0)
9.40	9.4123	32.7	(1,0,1)
11.59	7.6368	6.4	(1,-1,1)
14.54	6.0915	10.2	(1,0,-1)
15.00	5.9044	9.0	(2,-1,1)
15.04	5.8923	50.8	(1,0,2)
16.29	5.4398	4.9	(0,0,2)
16.34	5.4247	29.1	(1,1,0)
16.54	5.3611	100.0	(2,-2,0)
16.70	5.3099	20.6	(2,0,1)
16.93	5.2376	1.3	(1,1,2)
18.29	4.8512	9.1	(1,-1,2)
18.69	4.7487	26.5	(2,-1,-1)
18.86	4.7062	6.5	(2,0,2)
19.08	4.6525	15.5	(2,-1,2)
21.79	4.0782	9.1	(1,0,-2)
22.29	3.9885	1.1	(3,-2,0)
22.35	3.9773	40.9	(1,0,3)
22.42	3.9656	3.9	(2,1,1)
22.75	3.9090	14.9	(2,1,2)
22.98	3.8694	4.2	(2,0,-1)
23.33	3.8132	46.7	(3,-1,0)
23.75	3.7465	4.4	(3,-1,2)

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Energy Properties

Formation Energy/atom

-0.85594

eV/atom

Energy/atom

-4.18526

eV/atom

Energy above Hull

0.0219

eV/atom

Uncorrected Energy

-3.8504

eV/atom

Volume/atom

32.44

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9146

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002740

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

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.783%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5068

smaller = more stable mixing

VEC

4.727

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.487

Family

Cl-rich Multi-Component

Matrix Element

Cl · 0.545

Related Tasks

Related computation task IDs (2)

aaacaodp aaaczeew

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-616228

Reference Citation

The crystal structure and related material properties of Te4WCl6 were obtained from the Materials Project database (MP-ID: mp-616228, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Te4WCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.34443759
_cell_length_b   12.34443759
_cell_length_c   12.26834809
_cell_angle_alpha   76.76059076
_cell_angle_beta   76.76059076
_cell_angle_gamma   120.58918056
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te4WCl6
_chemical_formula_sum   'Te16 W4 Cl24'
_cell_volume   1427.16271470
_cell_formula_units_Z   4
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
  Te  Te0  1  0.55079300  0.37988000  0.64310900  1.0
  Te  Te1  1  0.64194200  0.22598000  0.92271300  1.0
  Te  Te2  1  0.06174000  0.36097600  0.50212800  1.0
  Te  Te3  1  0.77402000  0.35805800  0.57728700  1.0
  Te  Te4  1  0.66436100  0.89492900  0.22515700  1.0
  Te  Te5  1  0.44920700  0.62012000  0.35689100  1.0
  Te  Te6  1  0.37988000  0.55079300  0.14310900  1.0
  Te  Te7  1  0.36097600  0.06174000  0.00212800  1.0
  Te  Te8  1  0.62012000  0.44920700  0.85689100  1.0
  Te  Te9  1  0.33563900  0.10507100  0.77484300  1.0
  Te  Te10  1  0.35805800  0.77402000  0.07728700  1.0
  Te  Te11  1  0.89492900  0.66436100  0.72515700  1.0
  Te  Te12  1  0.22598000  0.64194200  0.42271300  1.0
  Te  Te13  1  0.10507100  0.33563900  0.27484300  1.0
  Te  Te14  1  0.93826000  0.63902400  0.49787200  1.0
  Te  Te15  1  0.63902400  0.93826000  0.99787200  1.0
  W  W16  1  0.33494300  0.10391100  0.39029000  1.0
  W  W17  1  0.66505700  0.89608900  0.60971000  1.0
  W  W18  1  0.10391100  0.33494300  0.89029000  1.0
  W  W19  1  0.89608900  0.66505700  0.10971000  1.0
  Cl  Cl20  1  0.21732100  0.28593200  0.00003200  1.0
  Cl  Cl21  1  0.56192700  0.70590800  0.79467400  1.0
  Cl  Cl22  1  0.77702400  0.09213700  0.42232600  1.0
  Cl  Cl23  1  0.18870800  0.54022100  0.91078200  1.0
  Cl  Cl24  1  0.22297600  0.90786300  0.57767400  1.0
  Cl  Cl25  1  0.70590800  0.56192700  0.29467400  1.0
  Cl  Cl26  1  0.78267900  0.71406800  0.99996800  1.0
  Cl  Cl27  1  0.38777400  0.98956900  0.28025600  1.0
  Cl  Cl28  1  0.99424300  0.87463100  0.12813700  1.0
  Cl  Cl29  1  0.87463100  0.99424300  0.62813700  1.0
  Cl  Cl30  1  0.98956900  0.38777400  0.78025600  1.0
  Cl  Cl31  1  0.01043100  0.61222600  0.21974400  1.0
  Cl  Cl32  1  0.45977900  0.81129200  0.58921800  1.0
  Cl  Cl33  1  0.54022100  0.18870800  0.41078200  1.0
  Cl  Cl34  1  0.90786300  0.22297600  0.07767400  1.0
  Cl  Cl35  1  0.00575700  0.12536900  0.87186300  1.0
  Cl  Cl36  1  0.12536900  0.00575700  0.37186300  1.0
  Cl  Cl37  1  0.71406800  0.78267900  0.49996800  1.0
  Cl  Cl38  1  0.09213700  0.77702400  0.92232600  1.0
  Cl  Cl39  1  0.81129200  0.45977900  0.08921800  1.0
  Cl  Cl40  1  0.29409200  0.43807300  0.70532600  1.0
  Cl  Cl41  1  0.28593200  0.21732100  0.50003200  1.0
  Cl  Cl42  1  0.61222600  0.01043100  0.71974400  1.0
  Cl  Cl43  1  0.43807300  0.29409200  0.20532600  1.0

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