TeWCl9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-669325 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

TeWCl9

MP-ID

mp-669325

Elements

Sites

Density

3.2951

g/cm³

Volume

635.49

Å³

Cell a

6.4975

Cell b

9.3438

Cell c

11.3886

α Angle

106.73

β Angle

105.99

γ Angle

88.48

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
9.90	8.9335	32.4	(0,1,0)
10.98	8.0562	49.6	(0,1,-1)
14.20	6.2360	16.9	(1,0,0)
14.36	6.1700	25.0	(1,0,-1)
14.80	5.9876	9.2	(0,1,1)
16.49	5.3750	100.0	(1,1,-1)
16.87	5.2567	53.7	(1,-1,0)
16.93	5.2355	74.6	(0,0,2)
16.95	5.2323	84.4	(0,1,-2)
17.81	4.9812	17.0	(1,1,0)
18.39	4.8233	64.7	(1,-1,-1)
18.48	4.8000	8.2	(1,0,1)
19.19	4.6247	2.5	(0,2,-1)
19.28	4.6046	8.1	(1,1,-2)
19.37	4.5819	30.1	(1,-1,1)
19.88	4.4668	65.1	(0,2,0)
22.04	4.0325	14.5	(0,1,2)
22.07	4.0281	9.6	(0,2,-2)
22.53	3.9457	50.3	(1,1,1)
23.20	3.8343	31.2	(1,2,-1)
23.20	3.8342	26.1	(1,-1,-2)
23.83	3.7340	21.1	(1,-2,0)
23.83	3.7339	2.1	(0,2,1)
24.52	3.6301	12.0	(0,1,-3)

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Energy Properties

Formation Energy/atom

-1.21314

eV/atom

Energy/atom

-4.18935

eV/atom

Energy above Hull

0.0397

eV/atom

Uncorrected Energy

-12.8125

eV/atom

Volume/atom

28.89

Å³

c/a Ratio

1.7528

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.818

Element Family

Metalloid-Nonmetal

Solute Fraction

0.182

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6002

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.9898

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.215%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3630

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5463

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.618

Family

Cl-rich Multi-Component

Matrix Element

Cl · 0.818

Related Tasks

Related computation task IDs (5)

aaadolun aaadtnpo aaaeqmcq aaafblux aaagixry

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669325

Reference Citation

The crystal structure and related material properties of TeWCl9 were obtained from the Materials Project database (MP-ID: mp-669325, 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_TeWCl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49752467
_cell_length_b   9.34382116
_cell_length_c   11.38862586
_cell_angle_alpha   106.73236179
_cell_angle_beta   105.98722190
_cell_angle_gamma   88.47906580
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeWCl9
_chemical_formula_sum   'Te2 W2 Cl18'
_cell_volume   635.49243840
_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
  Te  Te0  1  0.87514413  0.33906441  0.16761115  1.0
  Te  Te1  1  0.12485587  0.66093559  0.83238885  1.0
  W  W2  1  0.42828127  0.73900785  0.29498905  1.0
  W  W3  1  0.57171873  0.26099215  0.70501095  1.0
  Cl  Cl4  1  0.07388863  0.61667433  0.17723213  1.0
  Cl  Cl5  1  0.43784950  0.50709745  0.70403990  1.0
  Cl  Cl6  1  0.35130174  0.74964995  0.47805087  1.0
  Cl  Cl7  1  0.76268767  0.85212836  0.39537970  1.0
  Cl  Cl8  1  0.90639338  0.63212763  0.62861124  1.0
  Cl  Cl9  1  0.09360662  0.36787237  0.37138876  1.0
  Cl  Cl10  1  0.49386581  0.68895725  0.09383812  1.0
  Cl  Cl11  1  0.56215050  0.49290255  0.29596010  1.0
  Cl  Cl12  1  0.11372575  0.20334634  0.06537888  1.0
  Cl  Cl13  1  0.30817699  0.87597346  0.83771489  1.0
  Cl  Cl14  1  0.88627425  0.79665366  0.93462112  1.0
  Cl  Cl15  1  0.28412360  0.95920567  0.27638190  1.0
  Cl  Cl16  1  0.50613419  0.31104275  0.90616188  1.0
  Cl  Cl17  1  0.69182301  0.12402654  0.16228511  1.0
  Cl  Cl18  1  0.92611137  0.38332567  0.82276787  1.0
  Cl  Cl19  1  0.71587640  0.04079433  0.72361810  1.0
  Cl  Cl20  1  0.64869826  0.25035005  0.52194913  1.0
  Cl  Cl21  1  0.23731233  0.14787164  0.60462030  1.0

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